PubChemLite - Ganodecalone b (C29H42O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C29H42O3/c1-18(9-8-10-19(2)30)20-13-16-28(6)21-11-12-23-26(3,4)24(32)14-15-27(23,5)25(21)22(31)17-29(20,28)7/h8,10,18,20,23H,9,11-17H2,1-7H3/b10-8+/t18-,20-,23+,27+,28+,29-/m1/s1

InChIKey

SGBNYANGOPKPRX-QCVMKDKESA-N

Compound name

(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(E,2R)-6-oxohept-4-en-2-yl]-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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]+	439.32068	205.7
[M+Na]+	461.30262	211.5
[M-H]-	437.30612	209.4
[M+NH4]+	456.34722	227.9
[M+K]+	477.27656	205.0
[M+H-H2O]+	421.31066	200.2
[M+HCOO]-	483.31160	211.8
[M+CH3COO]-	497.32725	236.1
[M+Na-2H]-	459.28807	202.1
[M]+	438.31285	203.2
[M]-	438.31395	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.32068

205.7

[M+Na]+

461.30262

211.5

[M-H]-

437.30612

209.4

[M+NH4]+

456.34722

227.9

[M+K]+

477.27656

205.0

[M+H-H2O]+

421.31066

200.2

[M+HCOO]-

483.31160

211.8

[M+CH3COO]-

497.32725

236.1

[M+Na-2H]-

459.28807

202.1

[M]+

438.31285

203.2

[M]-

438.31395

203.2

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

Ganodecalone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe