PubChemLite - Ophirasterol (C31H50O)

Structural Information

Molecular Formula

SMILES

CCC(=C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

InChI

InChI=1S/C31H50O/c1-8-21(4)25(20(2)3)11-9-22(5)27-13-14-28-26-12-10-23-19-24(32)15-17-30(23,6)29(26)16-18-31(27,28)7/h9-11,20,22,24-29,32H,4,8,12-19H2,1-3,5-7H3/b11-9+/t22-,24+,25+,26+,27-,28+,29+,30+,31-/m1/s1

InChIKey

STYBCRIYKHUQIP-XGWSJNJFSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-6-methylidene-5-propan-2-yloct-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	439.39345	219.2
[M+Na]+	461.37539	218.4
[M-H]-	437.37889	219.7
[M+NH4]+	456.41999	236.1
[M+K]+	477.34933	211.1
[M+H-H2O]+	421.38343	212.8
[M+HCOO]-	483.38437	220.2
[M+CH3COO]-	497.40002	236.7
[M+Na-2H]-	459.36084	209.0
[M]+	438.38562	210.5
[M]-	438.38672	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.39345

219.2

[M+Na]+

461.37539

218.4

[M-H]-

437.37889

219.7

[M+NH4]+

456.41999

236.1

[M+K]+

477.34933

211.1

[M+H-H2O]+

421.38343

212.8

[M+HCOO]-

483.38437

220.2

[M+CH3COO]-

497.40002

236.7

[M+Na-2H]-

459.36084

209.0

[M]+

438.38562

210.5

[M]-

438.38672

210.5

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

Ophirasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe