PubChemLite - Chebi:70334 (C28H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h17,19-23,29H,3,7-16H2,1-2,4-6H3/t19-,20-,21+,22-,23+,27+,28-/m1/s1

InChIKey

XNNFSCUGVQFHNA-KLARHEOWSA-N

Compound name

(3S,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-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]+	413.34142	208.4
[M+Na]+	435.32336	210.0
[M-H]-	411.32686	209.9
[M+NH4]+	430.36796	226.7
[M+K]+	451.29730	203.5
[M+H-H2O]+	395.33140	202.5
[M+HCOO]-	457.33234	211.7
[M+CH3COO]-	471.34799	231.1
[M+Na-2H]-	433.30881	200.8
[M]+	412.33359	201.5
[M]-	412.33469	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.34142

208.4

[M+Na]+

435.32336

210.0

[M-H]-

411.32686

209.9

[M+NH4]+

430.36796

226.7

[M+K]+

451.29730

203.5

[M+H-H2O]+

395.33140

202.5

[M+HCOO]-

457.33234

211.7

[M+CH3COO]-

471.34799

231.1

[M+Na-2H]-

433.30881

200.8

[M]+

412.33359

201.5

[M]-

412.33469

201.5

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

Chebi:70334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe