CID 5278993

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

Structural Information

Molecular Formula
C29H39N3O6
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3C[C@H](C([C@H]3C(=O)NCC(C)C)(C)C)O)O
InChI
InChI=1S/C29H39N3O6/c1-17(2)15-30-27(37)25-29(4,5)23(34)16-32(25)28(38)24(35)21(14-19-10-7-6-8-11-19)31-26(36)20-12-9-13-22(33)18(20)3/h6-13,17,21,23-25,33-35H,14-16H2,1-5H3,(H,30,37)(H,31,36)/t21-,23+,24-,25+/m0/s1
InChIKey
ZBNZQOFSTIWNBH-UHRQBARKSA-N
Compound name
(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

525.2839 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.29118 226.6
[M+Na]+ 548.27312 226.1
[M-H]- 524.27662 230.4
[M+NH4]+ 543.31772 231.5
[M+K]+ 564.24706 224.3
[M+H-H2O]+ 508.28116 218.8
[M+HCOO]- 570.28210 237.1
[M+CH3COO]- 584.29775 249.3
[M+Na-2H]- 546.25857 217.5
[M]+ 525.28335 225.1
[M]- 525.28445 225.1
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.