CID 477383

2-benzyl-5-((s)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-hydroxy-pentanoic acid ((r)-2-hydroxy-indan-1-yl)-amide

Structural Information

Molecular Formula
C37H41N3O5S
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)CC(CN4[C@H](CN(S4(=O)=O)CC5=CC=CC=C5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C37H41N3O5S/c41-33(22-31(20-27-12-4-1-5-13-27)37(43)38-36-34-19-11-10-18-30(34)23-35(36)42)26-40-32(21-28-14-6-2-7-15-28)25-39(46(40,44)45)24-29-16-8-3-9-17-29/h1-19,31-33,35-36,41-42H,20-26H2,(H,38,43)/t31?,32-,33?,35+,36-/m0/s1
InChIKey
WALQPAXBTKJPQQ-QZHUGOFRSA-N
Compound name
2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.2767 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.28398 247.8
[M+Na]+ 662.26592 248.1
[M-H]- 638.26942 258.0
[M+NH4]+ 657.31052 249.8
[M+K]+ 678.23986 242.1
[M+H-H2O]+ 622.27396 237.7
[M+HCOO]- 684.27490 254.5
[M+CH3COO]- 698.29055 250.6
[M+Na-2H]- 660.25137 241.0
[M]+ 639.27615 247.9
[M]- 639.27725 247.9
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.