CID 71311686

218433-98-8

Structural Information

Molecular Formula
C65H92N20O15S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CCC(=O)N)NC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7
InChI
InChI=1S/C65H92N20O15S/c1-34(2)23-43(58(94)78-42(11-7-21-71-64(68)69)63(99)85-22-8-12-49(85)62(98)73-29-52(67)89)77-54(91)30-74-56(92)44(24-35-15-17-38(87)18-16-35)79-61(97)47(31-86)82-59(95)45(25-36-27-72-40-10-4-3-9-39(36)40)80-60(96)46(26-37-28-70-33-75-37)81-57(93)41(19-20-51(66)88)76-53(90)14-6-5-13-50-55-48(32-101-50)83-65(100)84-55/h3-4,9-10,15-18,27-28,33-34,41-50,55,72,86-87H,5-8,11-14,19-26,29-32H2,1-2H3,(H2,66,88)(H2,67,89)(H,70,75)(H,73,98)(H,74,92)(H,76,90)(H,77,91)(H,78,94)(H,79,97)(H,80,96)(H,81,93)(H,82,95)(H4,68,69,71)(H2,83,84,100)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1
InChIKey
KZAFISRCTGJDLA-PVPGZCQVSA-N
Compound name
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1424.6771 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1425.6844 360.2
[M+Na]+ 1447.6663 352.6
[M-H]- 1423.6698 363.1
[M+NH4]+ 1442.7109 358.9
[M+K]+ 1463.6403 362.7
[M+H-H2O]+ 1407.6744 331.8
[M+HCOO]- 1469.6753 355.7
[M+CH3COO]- 1483.6910 355.0
[M+Na-2H]- 1445.6518 384.4
[M]+ 1424.6766 384.0
[M]- 1424.6776 384.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe