CID 477334

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

Structural Information

Molecular Formula
C34H40N2O5S
SMILES
C=CCC1C[C@@H](N(S1(=O)=O)CC(CC(CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C34H40N2O5S/c1-2-11-30-22-28(19-25-14-7-4-8-15-25)36(42(30,40)41)23-29(37)20-27(18-24-12-5-3-6-13-24)34(39)35-33-31-17-10-9-16-26(31)21-32(33)38/h2-10,12-17,27-30,32-33,37-38H,1,11,18-23H2,(H,35,39)/t27?,28-,29?,30?,32+,33-/m0/s1
InChIKey
DRKPMJGFUWEPHH-XOGGAUFNSA-N
Compound name
2-benzyl-5-[(3S)-3-benzyl-1,1-dioxo-5-prop-2-enyl-1,2-thiazolidin-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

588.2658 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.27308 241.6
[M+Na]+ 611.25502 242.6
[M-H]- 587.25852 250.0
[M+NH4]+ 606.29962 247.7
[M+K]+ 627.22896 236.2
[M+H-H2O]+ 571.26306 233.5
[M+HCOO]- 633.26400 249.4
[M+CH3COO]- 647.27965 253.0
[M+Na-2H]- 609.24047 233.7
[M]+ 588.26525 242.4
[M]- 588.26635 242.4
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.