PubChemLite - Ns00116634 (C28H35NO3)

Structural Information

Molecular Formula

SMILES

CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(/C=C/CO)O)C5=CC=C(C=C5)NC

InChI

InChI=1S/C28H35NO3/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(31)16-19(22)6-10-23(26)25(27)12-14-28(27,32)13-3-15-30/h3-5,7-8,13,16,23-25,29-30,32H,6,9-12,14-15,17H2,1-2H3/b13-3+

InChIKey

BTSSMZMOPXYSID-QLKAYGNNSA-N

Compound name

17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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]+	434.26898	207.2
[M+Na]+	456.25092	211.7
[M-H]-	432.25442	212.0
[M+NH4]+	451.29552	223.7
[M+K]+	472.22486	203.4
[M+H-H2O]+	416.25896	198.8
[M+HCOO]-	478.25990	216.3
[M+CH3COO]-	492.27555	213.6
[M+Na-2H]-	454.23637	206.0
[M]+	433.26115	200.9
[M]-	433.26225	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.26898

207.2

[M+Na]+

456.25092

211.7

[M-H]-

432.25442

212.0

[M+NH4]+

451.29552

223.7

[M+K]+

472.22486

203.4

[M+H-H2O]+

416.25896

198.8

[M+HCOO]-

478.25990

216.3

[M+CH3COO]-

492.27555

213.6

[M+Na-2H]-

454.23637

206.0

[M]+

433.26115

200.9

[M]-

433.26225

200.9

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

Ns00116634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe