CID 71454259

Chembl2207242

Structural Information

Molecular Formula
C36H55N9O6
SMILES
CC[C@H](C)[C@H](C(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C36H55N9O6/c1-6-22(4)30(36(51)42-27-14-10-11-15-39-33(27)48)45-31(46)23(5)41-34(49)29(18-25-19-38-20-40-25)44-35(50)28(16-21(2)3)43-32(47)26(37)17-24-12-8-7-9-13-24/h7-9,12-13,19-23,26-30H,6,10-11,14-18,37H2,1-5H3,(H,38,40)(H,39,48)(H,41,49)(H,42,51)(H,43,47)(H,44,50)(H,45,46)/t22-,23+,26+,27-,28-,29-,30+/m0/s1
InChIKey
DTMJMLXQQIRKTC-NJLBDYGDSA-N
Compound name
(2R,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.42755 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.43483 254.6
[M+Na]+ 732.41677 248.6
[M-H]- 708.42027 250.7
[M+NH4]+ 727.46137 252.6
[M+K]+ 748.39071 237.1
[M+H-H2O]+ 692.42481 226.9
[M+HCOO]- 754.42575 253.5
[M+CH3COO]- 768.44140 289.2
[M+Na-2H]- 730.40222 275.8
[M]+ 709.42700 286.2
[M]- 709.42810 286.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.