CID 501813

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

Structural Information

Molecular Formula
C34H42N4O7S
SMILES
C[C@H]([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)O
InChI
InChI=1S/C34H42N4O7S/c1-21(39)29(36-28(40)18-45-27-16-10-14-23-13-8-9-15-24(23)27)32(43)35-25(17-22-11-6-5-7-12-22)30(41)33(44)38-20-46-19-26(38)31(42)37-34(2,3)4/h5-16,21,25-26,29-30,39,41H,17-20H2,1-4H3,(H,35,43)(H,36,40)(H,37,42)/t21-,25+,26+,29+,30+/m1/s1
InChIKey
DLXRITPBPWCCIX-IPFYBWRYSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S,3R)-3-hydroxy-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

650.2774 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.28468 245.4
[M+Na]+ 673.26662 238.4
[M-H]- 649.27012 248.9
[M+NH4]+ 668.31122 243.4
[M+K]+ 689.24056 238.6
[M+H-H2O]+ 633.27466 237.2
[M+HCOO]- 695.27560 248.4
[M+CH3COO]- 709.29125 270.5
[M+Na-2H]- 671.25207 240.7
[M]+ 650.27685 245.4
[M]- 650.27795 245.4
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.