CID 131844582

112642-14-5

Structural Information

Molecular Formula
C52H72N14O12
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCC(=O)N5
InChI
InChI=1S/C52H72N14O12/c1-27(2)18-37(45(71)60-36(51(77)78)10-7-17-56-52(53)54)61-46(72)38(19-28(3)4)62-47(73)39(20-29-11-13-32(68)14-12-29)63-50(76)42(25-67)66-48(74)40(21-30-23-57-34-9-6-5-8-33(30)34)64-49(75)41(22-31-24-55-26-58-31)65-44(70)35-15-16-43(69)59-35/h5-6,8-9,11-14,23-24,26-28,35-42,57,67-68H,7,10,15-22,25H2,1-4H3,(H,55,58)(H,59,69)(H,60,71)(H,61,72)(H,62,73)(H,63,76)(H,64,75)(H,65,70)(H,66,74)(H,77,78)(H4,53,54,56)/t35-,36-,37-,38+,39-,40-,41-,42-/m0/s1
InChIKey
ZLQKBMAVTAPWOL-YVQQOERGSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1084.5454 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.5527 320.6
[M+Na]+ 1107.5346 315.7
[M-H]- 1083.5381 324.5
[M+NH4]+ 1102.5792 321.4
[M+K]+ 1123.5086 320.7
[M+H-H2O]+ 1067.5427 292.3
[M+HCOO]- 1129.5436 319.8
[M+CH3COO]- 1143.5593 320.8
[M+Na-2H]- 1105.5201 347.2
[M]+ 1084.5449 357.0
[M]- 1084.5459 357.0
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

No patent data available for this compound.