PubChemLite - 29560-24-5 (C28H42O)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/C(=C)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/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1

InChIKey

SQFQJKZSFOZDJY-CVGLIYDESA-N

Compound name

(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-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]+	395.33086	205.6
[M+Na]+	417.31280	207.5
[M-H]-	393.31630	207.3
[M+NH4]+	412.35740	224.6
[M+K]+	433.28674	200.0
[M+H-H2O]+	377.32084	199.1
[M+HCOO]-	439.32178	210.3
[M+CH3COO]-	453.33743	226.7
[M+Na-2H]-	415.29825	199.0
[M]+	394.32303	198.1
[M]-	394.32413	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.33086

205.6

[M+Na]+

417.31280

207.5

[M-H]-

393.31630

207.3

[M+NH4]+

412.35740

224.6

[M+K]+

433.28674

200.0

[M+H-H2O]+

377.32084

199.1

[M+HCOO]-

439.32178

210.3

[M+CH3COO]-

453.33743

226.7

[M+Na-2H]-

415.29825

199.0

[M]+

394.32303

198.1

[M]-

394.32413

198.1

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

29560-24-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe