PubChemLite - Schembl11988977 (C27H32N4O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C27H32N4O7S/c1-20(2)17-30(39(36,37)24-12-10-23(11-13-24)31(34)35)18-26(32)25(15-21-7-4-3-5-8-21)29-27(33)38-19-22-9-6-14-28-16-22/h3-14,16,20,25-26,32H,15,17-19H2,1-2H3,(H,29,33)/t25-,26+/m0/s1

InChIKey

KUMKFOCIWPNWPM-IZZNHLLZSA-N

Compound name

pyridin-3-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	557.20644	224.7
[M+Na]+	579.18838	221.1
[M-H]-	555.19188	230.7
[M+NH4]+	574.23298	224.2
[M+K]+	595.16232	215.0
[M+H-H2O]+	539.19642	217.3
[M+HCOO]-	601.19736	237.0
[M+CH3COO]-	615.21301	245.2
[M+Na-2H]-	577.17383	227.7
[M]+	556.19861	225.6
[M]-	556.19971	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.20644

224.7

[M+Na]+

579.18838

221.1

[M-H]-

555.19188

230.7

[M+NH4]+

574.23298

224.2

[M+K]+

595.16232

215.0

[M+H-H2O]+

539.19642

217.3

[M+HCOO]-

601.19736

237.0

[M+CH3COO]-

615.21301

245.2

[M+Na-2H]-

577.17383

227.7

[M]+

556.19861

225.6

[M]-

556.19971

225.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl11988977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe