CID 482908

Iqoa-val-apns(c=o)-thz-nh-tert-butyl

Structural Information

Molecular Formula
C34H41N5O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C34H41N5O6S/c1-21(2)29(37-28(40)18-45-27-13-9-12-23-17-35-15-14-24(23)27)32(43)36-25(16-22-10-7-6-8-11-22)30(41)33(44)39-20-46-19-26(39)31(42)38-34(3,4)5/h6-15,17,21,25-26,29H,16,18-20H2,1-5H3,(H,36,43)(H,37,40)(H,38,42)/t25-,26-,29-/m0/s1
InChIKey
MBJQEKMAGAZQEW-ZEZDXWPOSA-N
Compound name
(4R)-N-tert-butyl-3-[(3S)-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-2-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.2778 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.28508 247.7
[M+Na]+ 670.26702 242.3
[M-H]- 646.27052 252.9
[M+NH4]+ 665.31162 245.9
[M+K]+ 686.24096 241.7
[M+H-H2O]+ 630.27506 238.3
[M+HCOO]- 692.27600 252.4
[M+CH3COO]- 706.29165 273.7
[M+Na-2H]- 668.25247 243.2
[M]+ 647.27725 249.5
[M]- 647.27835 249.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.