CID 514490

Schembl5390812

Structural Information

Molecular Formula
C28H35N3O5S2
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC(C3C(=O)N4CCSCC4)(C)C)O
InChI
InChI=1S/C28H35N3O5S2/c1-18-20(10-7-11-22(18)32)25(34)29-21(16-19-8-5-4-6-9-19)23(33)26(35)31-17-38-28(2,3)24(31)27(36)30-12-14-37-15-13-30/h4-11,21,23-24,32-33H,12-17H2,1-3H3,(H,29,34)/t21-,23-,24?/m0/s1
InChIKey
ALKYNNXOIMWJRT-GXBCDIMNSA-N
Compound name
N-[(2S,3S)-4-[5,5-dimethyl-4-(thiomorpholine-4-carbonyl)-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

5
Patents

557.20184 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.20912 224.4
[M+Na]+ 580.19106 223.3
[M-H]- 556.19456 229.0
[M+NH4]+ 575.23566 227.7
[M+K]+ 596.16500 218.8
[M+H-H2O]+ 540.19910 217.1
[M+HCOO]- 602.20004 222.6
[M+CH3COO]- 616.21569 245.0
[M+Na-2H]- 578.17651 217.5
[M]+ 557.20129 221.8
[M]- 557.20239 221.8
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