17-[(z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(/C)\CO)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C

InChI

InChI=1S/C30H50O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25-26,31-32H,8,10,12-19H2,1-7H3/b20-9-

InChIKey

WCSYVWJCJYEXKL-UKWGHVSLSA-N

Compound name

17-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	443.388346	215.5
[M+Na]+	465.370288	218.6
[M-H]-	441.373794	215.9
[M+NH4]+	460.414893	236.3
[M+K]+	481.344228	211.3
[M+H-H2O]+	425.378330	210.0
[M+HCOO]-	487.379271	217.6
[M+CH3COO]-	501.394921	233.1
[M+Na-2H]-	463.355736	210.3
[M]+	442.38052142	210.0
[M]-	442.38161858	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

215.5

[M+Na]+

465.370288

218.6

[M-H]-

441.373794

215.9

[M+NH4]+

460.414893

236.3

[M+K]+

481.344228

211.3

[M+H-H2O]+

425.378330

210.0

[M+HCOO]-

487.379271

217.6

[M+CH3COO]-

501.394921

233.1

[M+Na-2H]-

463.355736

210.3

[M]+

442.38052142

210.0

[M]-

442.38161858

210.0

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

17-[(z)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe