CID 71456018

Chembl2207236

Structural Information

Molecular Formula
C40H59N9O9
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](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)C
InChI
InChI=1S/C40H59N9O9/c1-6-24(4)34(40(58)46-28-14-10-11-17-42-35(28)53)49-36(54)29(15-16-33(51)52)45-39(57)32(20-27-21-41-22-43-27)48-37(55)30(18-23(2)3)47-38(56)31(44-25(5)50)19-26-12-8-7-9-13-26/h7-9,12-13,21-24,28-32,34H,6,10-11,14-20H2,1-5H3,(H,41,43)(H,42,53)(H,44,50)(H,45,57)(H,46,58)(H,47,56)(H,48,55)(H,49,54)(H,51,52)/t24-,28-,29+,30-,31+,32-,34+/m0/s1
InChIKey
IWFLVMKSFVNVFK-GGJLSIIISA-N
Compound name
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)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

809.4436 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.45088 267.1
[M+Na]+ 832.43282 259.1
[M-H]- 808.43632 264.5
[M+NH4]+ 827.47742 264.6
[M+K]+ 848.40676 247.3
[M+H-H2O]+ 792.44086 238.5
[M+HCOO]- 854.44180 265.2
[M+CH3COO]- 868.45745 267.9
[M+Na-2H]- 830.41827 289.3
[M]+ 809.44305 297.5
[M]- 809.44415 297.5
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.