CID 5278992

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

Structural Information

Molecular Formula
C28H35N3O6
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)O)O
InChI
InChI=1S/C28H35N3O6/c1-5-14-29-26(36)24-28(3,4)22(33)16-31(24)27(37)23(34)20(15-18-10-7-6-8-11-18)30-25(35)19-12-9-13-21(32)17(19)2/h5-13,20,22-24,32-34H,1,14-16H2,2-4H3,(H,29,36)(H,30,35)/t20-,22+,23-,24+/m0/s1
InChIKey
VFVRZOXCCOTXIP-KELGSRBJSA-N
Compound name
(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

509.2526 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.25988 222.2
[M+Na]+ 532.24182 222.7
[M-H]- 508.24532 226.1
[M+NH4]+ 527.28642 227.7
[M+K]+ 548.21576 219.6
[M+H-H2O]+ 492.24986 214.2
[M+HCOO]- 554.25080 234.1
[M+CH3COO]- 568.26645 244.9
[M+Na-2H]- 530.22727 214.5
[M]+ 509.25205 220.2
[M]- 509.25315 220.2
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

No patent data available for this compound.