PubChemLite - 7-dehydrodesmosterol (C27H42O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

InChIKey

RUSSPKPUXDSHNC-DDPQNLDTSA-N

Compound name

(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-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]+	383.33086	203.0
[M+Na]+	405.31280	205.4
[M-H]-	381.31630	204.9
[M+NH4]+	400.35740	222.7
[M+K]+	421.28674	198.1
[M+H-H2O]+	365.32084	196.2
[M+HCOO]-	427.32178	209.0
[M+CH3COO]-	441.33743	223.6
[M+Na-2H]-	403.29825	197.9
[M]+	382.32303	196.5
[M]-	382.32413	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.33086

203.0

[M+Na]+

405.31280

205.4

[M-H]-

381.31630

204.9

[M+NH4]+

400.35740

222.7

[M+K]+

421.28674

198.1

[M+H-H2O]+

365.32084

196.2

[M+HCOO]-

427.32178

209.0

[M+CH3COO]-

441.33743

223.6

[M+Na-2H]-

403.29825

197.9

[M]+

382.32303

196.5

[M]-

382.32413

196.5

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

7-dehydrodesmosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe