PubChemLite - 50909-89-2 (C23H33NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)O)CCC34C)C

InChI

InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)

InChIKey

PPELYUTTZHLIAZ-UHFFFAOYSA-N

Compound name

2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetic acid

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]+	388.24825	193.6
[M+Na]+	410.23019	196.3
[M-H]-	386.23369	196.9
[M+NH4]+	405.27479	212.9
[M+K]+	426.20413	192.1
[M+H-H2O]+	370.23823	187.2
[M+HCOO]-	432.23917	202.8
[M+CH3COO]-	446.25482	224.8
[M+Na-2H]-	408.21564	192.2
[M]+	387.24042	188.8
[M]-	387.24152	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.24825

193.6

[M+Na]+

410.23019

196.3

[M-H]-

386.23369

196.9

[M+NH4]+

405.27479

212.9

[M+K]+

426.20413

192.1

[M+H-H2O]+

370.23823

187.2

[M+HCOO]-

432.23917

202.8

[M+CH3COO]-

446.25482

224.8

[M+Na-2H]-

408.21564

192.2

[M]+

387.24042

188.8

[M]-

387.24152

188.8

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

50909-89-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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