PubChemLite - Ncx 1022 (C29H35NO9)

Structural Information

Molecular Formula

SMILES

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)C5=CC=CC(=C5)CO[N+](=O)[O-])O)C)O

InChI

InChI=1S/C29H35NO9/c1-27-10-8-20(31)13-19(27)6-7-21-22-9-11-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-4-17(12-18)15-39-30(36)37/h3-5,12-13,21-23,25,32,35H,6-11,14-16H2,1-2H3

InChIKey

MBODWAULVMWNDB-UHFFFAOYSA-N

Compound name

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(nitrooxymethyl)benzoate

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]+	542.23848	224.6
[M+Na]+	564.22042	224.8
[M-H]-	540.22392	228.0
[M+NH4]+	559.26502	236.3
[M+K]+	580.19436	218.2
[M+H-H2O]+	524.22846	221.7
[M+HCOO]-	586.22940	229.7
[M+CH3COO]-	600.24505	238.8
[M+Na-2H]-	562.20587	225.9
[M]+	541.23065	221.0
[M]-	541.23175	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.23848

224.6

[M+Na]+

564.22042

224.8

[M-H]-

540.22392

228.0

[M+NH4]+

559.26502

236.3

[M+K]+

580.19436

218.2

[M+H-H2O]+

524.22846

221.7

[M+HCOO]-

586.22940

229.7

[M+CH3COO]-

600.24505

238.8

[M+Na-2H]-

562.20587

225.9

[M]+

541.23065

221.0

[M]-

541.23175

221.0

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

Ncx 1022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe