CID 5270954

Schembl11989392

Structural Information

Molecular Formula
C28H35N3O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=[N+](C=C2)[O-])O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C28H35N3O7S/c1-21(2)18-31(39(35,36)25-11-9-24(37-3)10-12-25)19-27(32)26(17-22-7-5-4-6-8-22)29-28(33)38-20-23-13-15-30(34)16-14-23/h4-16,21,26-27,32H,17-20H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
InChIKey
BNSAZRXDRRSVIQ-RRPNLBNLSA-N
Compound name
(1-oxidopyridin-1-ium-4-yl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

557.21954 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.22682 228.6
[M+Na]+ 580.20876 226.0
[M-H]- 556.21226 233.5
[M+NH4]+ 575.25336 228.3
[M+K]+ 596.18270 218.8
[M+H-H2O]+ 540.21680 221.5
[M+HCOO]- 602.21774 239.0
[M+CH3COO]- 616.23339 242.1
[M+Na-2H]- 578.19421 229.9
[M]+ 557.21899 230.5
[M]- 557.22009 230.5
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.