CID 71461450

Chembl2207244

Structural Information

Molecular Formula
C35H55N7O8
SMILES
CC[C@H](C)[C@H](C(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C35H55N7O8/c1-6-21(4)29(35(50)40-25-14-10-11-17-37-32(25)47)42-33(48)26(15-16-28(43)44)39-30(45)22(5)38-34(49)27(18-20(2)3)41-31(46)24(36)19-23-12-8-7-9-13-23/h7-9,12-13,20-22,24-27,29H,6,10-11,14-19,36H2,1-5H3,(H,37,47)(H,38,49)(H,39,45)(H,40,50)(H,41,46)(H,42,48)(H,43,44)/t21-,22-,24+,25-,26+,27-,29+/m0/s1
InChIKey
GBXXQTMJWKZZLA-GWQUKZCTSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.4112 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.41848 253.6
[M+Na]+ 724.40042 246.3
[M-H]- 700.40392 251.9
[M+NH4]+ 719.44502 251.9
[M+K]+ 740.37436 233.4
[M+H-H2O]+ 684.40846 227.6
[M+HCOO]- 746.40940 252.9
[M+CH3COO]- 760.42505 290.3
[M+Na-2H]- 722.38587 283.2
[M]+ 701.41065 284.5
[M]- 701.41175 284.5
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.