CID 474446

Schembl6575749

Structural Information

Molecular Formula
C29H30ClN3O5S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC[C@H]3C(=O)NCC4=CC=CC=C4Cl)O
InChI
InChI=1S/C29H30ClN3O5S/c1-18-21(11-7-13-25(18)34)27(36)32-23(14-19-8-3-2-4-9-19)26(35)29(38)33-17-39-16-24(33)28(37)31-15-20-10-5-6-12-22(20)30/h2-13,23-24,26,34-35H,14-17H2,1H3,(H,31,37)(H,32,36)/t23-,24-,26-/m0/s1
InChIKey
YNWSJDQCKUVRGB-GNKBHMEESA-N
Compound name
(4R)-N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

567.1595 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.16678 229.6
[M+Na]+ 590.14872 229.8
[M-H]- 566.15222 237.5
[M+NH4]+ 585.19332 232.3
[M+K]+ 606.12266 224.4
[M+H-H2O]+ 550.15676 221.0
[M+HCOO]- 612.15770 234.6
[M+CH3COO]- 626.17335 249.8
[M+Na-2H]- 588.13417 222.8
[M]+ 567.15895 231.0
[M]- 567.16005 231.0
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