CID 71463179

Chembl2207240

Structural Information

Molecular Formula
C35H52N8O9
SMILES
CC[C@H](C)[C@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C35H52N8O9/c1-6-20(4)29(34(50)39-21(5)35(51)52)43-31(47)25(12-13-28(44)45)40-33(49)27(16-23-17-37-18-38-23)42-32(48)26(14-19(2)3)41-30(46)24(36)15-22-10-8-7-9-11-22/h7-11,17-21,24-27,29H,6,12-16,36H2,1-5H3,(H,37,38)(H,39,50)(H,40,49)(H,41,46)(H,42,48)(H,43,47)(H,44,45)(H,51,52)/t20-,21-,24+,25+,26-,27-,29+/m0/s1
InChIKey
KIKORAQGQLBTFQ-UBYBZJPZSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.38574 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.39302 263.0
[M+Na]+ 751.37496 261.4
[M-H]- 727.37846 266.2
[M+NH4]+ 746.41956 265.2
[M+K]+ 767.34890 257.9
[M+H-H2O]+ 711.38300 239.3
[M+HCOO]- 773.38394 265.7
[M+CH3COO]- 787.39959 295.9
[M+Na-2H]- 749.36041 292.1
[M]+ 728.38519 303.0
[M]- 728.38629 303.0
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.