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 323.2
[M+Na]+ 1107.5346 335.1
[M+NH4]+ 1102.5792 335.1
[M+K]+ 1123.5086 323.2
[M-H]- 1083.5381 330.6
[M+Na-2H]- 1105.5201 342.2
[M]+ 1084.5449 334.5
[M]- 1084.5459 334.5
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.