CID 501853

1nap-o-ch2co-alg-(2s,3s)-ahpba-thz-nh-tbu

Structural Information

Molecular Formula
C35H42N4O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC=C)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C35H42N4O6S/c1-5-12-26(36-30(40)20-45-29-18-11-16-24-15-9-10-17-25(24)29)32(42)37-27(19-23-13-7-6-8-14-23)31(41)34(44)39-22-46-21-28(39)33(43)38-35(2,3)4/h5-11,13-18,26-28,31,41H,1,12,19-22H2,2-4H3,(H,36,40)(H,37,42)(H,38,43)/t26-,27-,28-,31-/m0/s1
InChIKey
QGGRBGJVDOXEQO-KFZSMJGVSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]pent-4-enoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.28253 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.28981 249.8
[M+Na]+ 669.27175 243.8
[M-H]- 645.27525 254.3
[M+NH4]+ 664.31635 248.7
[M+K]+ 685.24569 241.9
[M+H-H2O]+ 629.27979 240.6
[M+HCOO]- 691.28073 254.7
[M+CH3COO]- 705.29638 271.4
[M+Na-2H]- 667.25720 244.8
[M]+ 646.28198 250.1
[M]- 646.28308 250.1
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.