CID 5480796

181869-08-9

Structural Information

Molecular Formula
C27H30N2O5S
SMILES
C1[C@H](C(C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CC4=CC=CC=C4S(=O)(=O)N)O)O
InChI
InChI=1S/C27H30N2O5S/c28-35(33,34)25-13-7-5-11-20(25)15-22(30)16-21(14-18-8-2-1-3-9-18)27(32)29-26-23-12-6-4-10-19(23)17-24(26)31/h1-13,21-22,24,26,30-31H,14-17H2,(H,29,32)(H2,28,33,34)/t21-,22-,24-,26?/m1/s1
InChIKey
VQWNSCMNFOXMTO-LKJMEBJVSA-N
Compound name
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-sulfamoylphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.18753 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.19481 215.0
[M+Na]+ 517.17675 216.4
[M-H]- 493.18025 221.2
[M+NH4]+ 512.22135 221.9
[M+K]+ 533.15069 211.3
[M+H-H2O]+ 477.18479 207.1
[M+HCOO]- 539.18573 225.6
[M+CH3COO]- 553.20138 237.8
[M+Na-2H]- 515.16220 213.5
[M]+ 494.18698 214.6
[M]- 494.18808 214.6
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.