CID 501846

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

Structural Information

Molecular Formula
C35H40N4O6S
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/C35H40N4O6S/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/h1,6-11,13-18,26-28,31,41H,12,19-22H2,2-4H3,(H,36,40)(H,37,42)(H,38,43)/t26-,27-,28-,31-/m0/s1
InChIKey
YYAVXBGAEZVCNW-KFZSMJGVSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]pent-4-ynoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.26685 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.27413 264.1
[M+Na]+ 667.25607 262.0
[M-H]- 643.25957 265.6
[M+NH4]+ 662.30067 262.4
[M+K]+ 683.23001 257.0
[M+H-H2O]+ 627.26411 249.0
[M+HCOO]- 689.26505 263.9
[M+CH3COO]- 703.28070 269.0
[M+Na-2H]- 665.24152 256.2
[M]+ 644.26630 258.0
[M]- 644.26740 258.0
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.