CID 71459729

Chembl2207231

Structural Information

Molecular Formula
C32H47N7O8
SMILES
CC[C@H](C)[C@H](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/C32H47N7O8/c1-5-19(4)27(32(46)47)39-29(43)23(11-12-26(40)41)36-31(45)25(15-21-16-34-17-35-21)38-30(44)24(13-18(2)3)37-28(42)22(33)14-20-9-7-6-8-10-20/h6-10,16-19,22-25,27H,5,11-15,33H2,1-4H3,(H,34,35)(H,36,45)(H,37,42)(H,38,44)(H,39,43)(H,40,41)(H,46,47)/t19-,22+,23+,24-,25-,27+/m0/s1
InChIKey
LRVVOOPVEJSPJK-VGGFQOEISA-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]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

657.34863 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.35591 249.0
[M+Na]+ 680.33785 249.1
[M-H]- 656.34135 251.0
[M+NH4]+ 675.38245 251.4
[M+K]+ 696.31179 245.0
[M+H-H2O]+ 640.34589 226.3
[M+HCOO]- 702.34683 252.3
[M+CH3COO]- 716.36248 280.4
[M+Na-2H]- 678.32330 275.3
[M]+ 657.34808 286.7
[M]- 657.34918 286.7
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.