CID 501838

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

Structural Information

Molecular Formula
C38H42N4O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C3=CC=CC=C3)NC(=O)COC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C38H42N4O6S/c1-38(2,3)41-35(45)30-23-49-24-42(30)37(47)34(44)29(21-25-13-6-4-7-14-25)39-36(46)33(27-16-8-5-9-17-27)40-32(43)22-48-31-20-12-18-26-15-10-11-19-28(26)31/h4-20,29-30,33-34,44H,21-24H2,1-3H3,(H,39,46)(H,40,43)(H,41,45)/t29-,30-,33-,34-/m0/s1
InChIKey
FCEAUUZQEBETSK-ANFUHZJESA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]-2-phenylacetyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.28253 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.28981 251.9
[M+Na]+ 705.27175 245.3
[M-H]- 681.27525 259.3
[M+NH4]+ 700.31635 248.7
[M+K]+ 721.24569 243.9
[M+H-H2O]+ 665.27979 241.9
[M+HCOO]- 727.28073 257.0
[M+CH3COO]- 741.29638 276.3
[M+Na-2H]- 703.25720 248.7
[M]+ 682.28198 251.3
[M]- 682.28308 251.3
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.