CID 481574

5-iqoa-abu-apns-thz-nhtbu

Structural Information

Molecular Formula
C33H41N5O6S
SMILES
CC[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=C3C=CN=C4
InChI
InChI=1S/C33H41N5O6S/c1-5-24(35-28(39)18-44-27-13-9-12-22-17-34-15-14-23(22)27)30(41)36-25(16-21-10-7-6-8-11-21)29(40)32(43)38-20-45-19-26(38)31(42)37-33(2,3)4/h6-15,17,24-26,29,40H,5,16,18-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
InChIKey
HMRRKFDFBGJINI-VZTVMPNDSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.2778 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.28508 243.7
[M+Na]+ 658.26702 238.4
[M-H]- 634.27052 247.7
[M+NH4]+ 653.31162 242.0
[M+K]+ 674.24096 237.2
[M+H-H2O]+ 618.27506 234.4
[M+HCOO]- 680.27600 248.1
[M+CH3COO]- 694.29165 269.0
[M+Na-2H]- 656.25247 240.3
[M]+ 635.27725 244.6
[M]- 635.27835 244.6
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.