PubChemLite - Chembl326166 (C30H47NO3)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC/C(=N\O)/C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O

InChI

InChI=1S/C30H47NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h19-22,24,34H,1,8-17H2,2-7H3,(H,32,33)/b31-23+/t19-,20?,21?,22?,24?,27-,28+,29+,30-/m0/s1

InChIKey

YEKUREUPHOHRBM-DBIHMEQUSA-N

Compound name

(1R,3aS,5aR,5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic 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]+	470.36288	213.9
[M+Na]+	492.34482	217.4
[M-H]-	468.34832	215.4
[M+NH4]+	487.38942	235.9
[M+K]+	508.31876	210.6
[M+H-H2O]+	452.35286	207.1
[M+HCOO]-	514.35380	213.8
[M+CH3COO]-	528.36945	241.5
[M+Na-2H]-	490.33027	210.6
[M]+	469.35505	205.2
[M]-	469.35615	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.36288

213.9

[M+Na]+

492.34482

217.4

[M-H]-

468.34832

215.4

[M+NH4]+

487.38942

235.9

[M+K]+

508.31876

210.6

[M+H-H2O]+

452.35286

207.1

[M+HCOO]-

514.35380

213.8

[M+CH3COO]-

528.36945

241.5

[M+Na-2H]-

490.33027

210.6

[M]+

469.35505

205.2

[M]-

469.35615

205.2

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

Chembl326166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe