PubChemLite - 12beta-hydroxy-24-norcholesta-1,4,22e-trien-3-one (C26H38O2)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C

InChI

InChI=1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)23(20)15-24(28)26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3/b7-6+/t17-,20+,21-,22+,23+,24-,25+,26-/m1/s1

InChIKey

XMEFQALTQIECQX-YIEBSULKSA-N

Compound name

(8R,9S,10R,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-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]+	383.29445	199.2
[M+Na]+	405.27639	203.1
[M-H]-	381.27989	201.7
[M+NH4]+	400.32099	219.1
[M+K]+	421.25033	196.3
[M+H-H2O]+	365.28443	193.1
[M+HCOO]-	427.28537	205.9
[M+CH3COO]-	441.30102	223.4
[M+Na-2H]-	403.26184	194.6
[M]+	382.28662	193.7
[M]-	382.28772	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.29445

199.2

[M+Na]+

405.27639

203.1

[M-H]-

381.27989

201.7

[M+NH4]+

400.32099

219.1

[M+K]+

421.25033

196.3

[M+H-H2O]+

365.28443

193.1

[M+HCOO]-

427.28537

205.9

[M+CH3COO]-

441.30102

223.4

[M+Na-2H]-

403.26184

194.6

[M]+

382.28662

193.7

[M]-

382.28772

193.7

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

12beta-hydroxy-24-norcholesta-1,4,22e-trien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe