CID 514772

Schembl14602679

Structural Information

Molecular Formula
C35H41N3O7S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N4CCC5=CC(=C(C=C5C4)OC)OC)(C)C)O
InChI
InChI=1S/C35H41N3O7S/c1-21-25(12-9-13-27(21)39)32(41)36-26(16-22-10-7-6-8-11-22)30(40)33(42)38-20-46-35(2,3)31(38)34(43)37-15-14-23-17-28(44-4)29(45-5)18-24(23)19-37/h6-13,17-18,26,30-31,39-40H,14-16,19-20H2,1-5H3,(H,36,41)/t26-,30-,31+/m0/s1
InChIKey
OZLWCBNJBBOGBN-HOSFBAFGSA-N
Compound name
N-[(2S,3S)-4-[(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

647.26654 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.27382 248.8
[M+Na]+ 670.25576 247.9
[M-H]- 646.25926 255.3
[M+NH4]+ 665.30036 248.9
[M+K]+ 686.22970 245.6
[M+H-H2O]+ 630.26380 239.6
[M+HCOO]- 692.26474 250.5
[M+CH3COO]- 706.28039 267.6
[M+Na-2H]- 668.24121 241.1
[M]+ 647.26599 251.0
[M]- 647.26709 251.0
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

patents stripe