CID 514913

Schembl14602624

Structural Information

Molecular Formula
C35H44N4O5S
SMILES
CC1=C(C=C(C=C1)N(C)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=CC=C4C)(C)C)O
InChI
InChI=1S/C35H44N4O5S/c1-23-12-10-11-15-26(23)20-36-33(42)32-35(3,4)45-22-39(32)34(43)31(41)28(18-25-13-8-7-9-14-25)37-30(40)21-44-29-19-27(38(5)6)17-16-24(29)2/h7-17,19,28,31-32,41H,18,20-22H2,1-6H3,(H,36,42)(H,37,40)/t28-,31-,32+/m0/s1
InChIKey
KFXDGKQOAGUAKV-JWBZKWLISA-N
Compound name
(4R)-3-[(2S,3S)-3-[[2-[5-(dimethylamino)-2-methylphenoxy]acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

632.3032 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.31048 251.2
[M+Na]+ 655.29242 249.1
[M-H]- 631.29592 260.6
[M+NH4]+ 650.33702 253.1
[M+K]+ 671.26636 247.0
[M+H-H2O]+ 615.30046 241.1
[M+HCOO]- 677.30140 261.0
[M+CH3COO]- 691.31705 274.0
[M+Na-2H]- 653.27787 243.8
[M]+ 632.30265 254.7
[M]- 632.30375 254.7
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