CID 24180651

(2s)-2-benzyl-3-[[(2s)-2-benzyl-3-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-3-oxo-propyl]sulfonimidoyl]-n-[(1s,2r)-2-hydroxyindan-1-yl]propanamide

Structural Information

Molecular Formula
C38H41N3O5S
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)CS(=N)(=O)C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O
InChI
InChI=1S/C38H41N3O5S/c39-47(46,23-29(19-25-11-3-1-4-12-25)37(44)40-35-31-17-9-7-15-27(31)21-33(35)42)24-30(20-26-13-5-2-6-14-26)38(45)41-36-32-18-10-8-16-28(32)22-34(36)43/h1-18,29-30,33-36,39,42-43H,19-24H2,(H,40,44)(H,41,45)/t29-,30-,33-,34-,35+,36+/m1/s1
InChIKey
QDIBOLZVCKHQLU-SLJXGACLSA-N
Compound name
(2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]sulfonimidoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

651.2767 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.28398 244.9
[M+Na]+ 674.26592 241.9
[M-H]- 650.26942 254.4
[M+NH4]+ 669.31052 247.4
[M+K]+ 690.23986 237.5
[M+H-H2O]+ 634.27396 237.4
[M+HCOO]- 696.27490 253.0
[M+CH3COO]- 710.29055 269.6
[M+Na-2H]- 672.25137 242.5
[M]+ 651.27615 243.8
[M]- 651.27725 243.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.