CID 501840

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

Structural Information

Molecular Formula
C35H44N4O7S
SMILES
CC([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC3=CC=CC4=CC=CC=C43)OC
InChI
InChI=1S/C35H44N4O7S/c1-22(45-5)30(37-29(40)19-46-28-17-11-15-24-14-9-10-16-25(24)28)33(43)36-26(18-23-12-7-6-8-13-23)31(41)34(44)39-21-47-20-27(39)32(42)38-35(2,3)4/h6-17,22,26-27,30-31,41H,18-21H2,1-5H3,(H,36,43)(H,37,40)(H,38,42)/t22?,26-,27-,30-,31-/m0/s1
InChIKey
LYZPFFUJKABOGK-OJAOVRCUSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methoxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.2931 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.30038 250.8
[M+Na]+ 687.28232 243.7
[M-H]- 663.28582 255.3
[M+NH4]+ 682.32692 248.8
[M+K]+ 703.25626 244.3
[M+H-H2O]+ 647.29036 242.0
[M+HCOO]- 709.29130 254.8
[M+CH3COO]- 723.30695 274.9
[M+Na-2H]- 685.26777 245.8
[M]+ 664.29255 252.7
[M]- 664.29365 252.7
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.