CID 3008408

Chembl85277

Structural Information

Molecular Formula
C32H48N4O7
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C32H48N4O7/c1-5-12-25(32(41)42)34-29(38)26-17-24(43-19-22-13-8-6-9-14-22)18-36(26)31(40)27(20(2)3)35-30(39)28(33-21(4)37)23-15-10-7-11-16-23/h6,8-9,13-14,20,23-28H,5,7,10-12,15-19H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t24-,25+,26+,27+,28+/m1/s1
InChIKey
NKWKVVRZFOWAQZ-ABTFIVDISA-N
Compound name
(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.3523 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.35958 241.5
[M+Na]+ 623.34152 232.7
[M-H]- 599.34502 244.8
[M+NH4]+ 618.38612 240.7
[M+K]+ 639.31546 233.9
[M+H-H2O]+ 583.34956 232.0
[M+HCOO]- 645.35050 248.6
[M+CH3COO]- 659.36615 267.7
[M+Na-2H]- 621.32697 228.4
[M]+ 600.35175 236.4
[M]- 600.35285 236.4
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.