CID 469329

2-methylbenzoyl-(2s,3s)-ahpba-4(s)-cl-pro-nh-t-bu

Structural Information

Molecular Formula
C27H34ClN3O4
SMILES
CC1=CC=CC=C1C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C27H34ClN3O4/c1-17-10-8-9-13-20(17)24(33)29-21(14-18-11-6-5-7-12-18)23(32)26(35)31-16-19(28)15-22(31)25(34)30-27(2,3)4/h5-13,19,21-23,32H,14-16H2,1-4H3,(H,29,33)(H,30,34)/t19-,21-,22-,23-/m0/s1
InChIKey
DEFUUPJEWCRUBY-UDIDDNNKSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.2238 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.23108 220.8
[M+Na]+ 522.21302 221.4
[M-H]- 498.21652 227.1
[M+NH4]+ 517.25762 227.0
[M+K]+ 538.18696 217.1
[M+H-H2O]+ 482.22106 212.5
[M+HCOO]- 544.22200 229.8
[M+CH3COO]- 558.23765 242.8
[M+Na-2H]- 520.19847 214.7
[M]+ 499.22325 220.7
[M]- 499.22435 220.7
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.