CID 501832

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

Structural Information

Molecular Formula
C36H46N4O6S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)SC)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C36H46N4O6S2/c1-35(2,3)39-32(43)27-21-48-22-40(27)34(45)30(42)26(19-23-13-8-7-9-14-23)37-33(44)31(36(4,5)47-6)38-29(41)20-46-28-18-12-16-24-15-10-11-17-25(24)28/h7-18,26-27,30-31,42H,19-22H2,1-6H3,(H,37,44)(H,38,41)(H,39,43)/t26-,27-,30-,31+/m0/s1
InChIKey
FBKVEWWZLQNDLT-QQPIMWAISA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfanyl-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

694.2859 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.29318 254.4
[M+Na]+ 717.27512 247.5
[M-H]- 693.27862 257.6
[M+NH4]+ 712.31972 251.8
[M+K]+ 733.24906 245.9
[M+H-H2O]+ 677.28316 246.8
[M+HCOO]- 739.28410 252.4
[M+CH3COO]- 753.29975 277.4
[M+Na-2H]- 715.26057 253.1
[M]+ 694.28535 256.4
[M]- 694.28645 256.4
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.