CID 501808

1nap-o-ch2co-asn-(2s,3s)-ahpba-thz-cyclopropyl

Structural Information

Molecular Formula
C33H37N5O7S
SMILES
C1CC1NC(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)COC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C33H37N5O7S/c34-28(39)16-25(36-29(40)17-45-27-12-6-10-21-9-4-5-11-23(21)27)31(42)37-24(15-20-7-2-1-3-8-20)30(41)33(44)38-19-46-18-26(38)32(43)35-22-13-14-22/h1-12,22,24-26,30,41H,13-19H2,(H2,34,39)(H,35,43)(H,36,40)(H,37,42)/t24-,25-,26-,30-/m0/s1
InChIKey
ZMNCNFSVUUGZQP-OKUYAMHMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(4R)-4-(cyclopropylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.2414 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.24868 222.5
[M+Na]+ 670.23062 217.7
[M-H]- 646.23412 229.7
[M+NH4]+ 665.27522 216.8
[M+K]+ 686.20456 215.3
[M+H-H2O]+ 630.23866 215.9
[M+HCOO]- 692.23960 230.8
[M+CH3COO]- 706.25525 272.3
[M+Na-2H]- 668.21607 219.5
[M]+ 647.24085 224.1
[M]- 647.24195 224.1
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.