CID 501731

Boc-(2s, 3s)- ahpba-pro-ile-o-c6h11

Structural Information

Molecular Formula
C31H47N3O7
SMILES
CC(C)[C@@H](C(=O)OC1CCCCC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H47N3O7/c1-20(2)25(29(38)40-22-15-10-7-11-16-22)33-27(36)24-17-12-18-34(24)28(37)26(35)23(19-21-13-8-6-9-14-21)32-30(39)41-31(3,4)5/h6,8-9,13-14,20,22-26,35H,7,10-12,15-19H2,1-5H3,(H,32,39)(H,33,36)/t23-,24-,25-,26-/m0/s1
InChIKey
ARSPVVIOCNUCPE-CQJMVLFOSA-N
Compound name
cyclohexyl (2S)-2-[[(2S)-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.34143 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.34871 234.1
[M+Na]+ 596.33065 226.3
[M-H]- 572.33415 237.6
[M+NH4]+ 591.37525 235.0
[M+K]+ 612.30459 227.7
[M+H-H2O]+ 556.33869 225.5
[M+HCOO]- 618.33963 239.8
[M+CH3COO]- 632.35528 256.9
[M+Na-2H]- 594.31610 223.8
[M]+ 573.34088 229.6
[M]- 573.34198 229.6
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.