CID 5278997

(2s,4s)-4-hydroxy-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-3,3,4-trimethyl-n-(o-tolylmethyl)pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C34H41N3O6
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C([C@](CN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)O)(C)C
InChI
InChI=1S/C34H41N3O6/c1-21-12-9-10-15-24(21)19-35-31(41)29-33(3,4)34(5,43)20-37(29)32(42)28(39)26(18-23-13-7-6-8-14-23)36-30(40)25-16-11-17-27(38)22(25)2/h6-17,26,28-29,38-39,43H,18-20H2,1-5H3,(H,35,41)(H,36,40)/t26-,28-,29+,34+/m0/s1
InChIKey
HTDUOKLAKDOLIH-UDUVIOQSSA-N
Compound name
(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

587.29956 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.30684 240.1
[M+Na]+ 610.28878 240.5
[M-H]- 586.29228 247.1
[M+NH4]+ 605.33338 244.1
[M+K]+ 626.26272 237.9
[M+H-H2O]+ 570.29682 231.3
[M+HCOO]- 632.29776 250.9
[M+CH3COO]- 646.31341 259.8
[M+Na-2H]- 608.27423 233.0
[M]+ 587.29901 239.2
[M]- 587.30011 239.2
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

patents stripe