PubChemLite - 21887-06-9 (C24H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=CC(=O)CC[C@]35C=O

InChI

InChI=1S/C24H28O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,12-14,18-20,28H,3-4,6-11H2,1H3/t18-,19+,20-,22-,23-,24+/m1/s1

InChIKey

SXVGJSSQJJOPFC-HJAATKQZSA-N

Compound name

(8R,9S,10S,13R,14S,17R)-14-hydroxy-13-methyl-3-oxo-17-(6-oxopyran-3-yl)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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]+	397.20094	193.2
[M+Na]+	419.18288	200.2
[M-H]-	395.18638	200.5
[M+NH4]+	414.22748	212.4
[M+K]+	435.15682	195.3
[M+H-H2O]+	379.19092	184.9
[M+HCOO]-	441.19186	202.3
[M+CH3COO]-	455.20751	201.9
[M+Na-2H]-	417.16833	195.3
[M]+	396.19311	189.6
[M]-	396.19421	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.20094

193.2

[M+Na]+

419.18288

200.2

[M-H]-

395.18638

200.5

[M+NH4]+

414.22748

212.4

[M+K]+

435.15682

195.3

[M+H-H2O]+

379.19092

184.9

[M+HCOO]-

441.19186

202.3

[M+CH3COO]-

455.20751

201.9

[M+Na-2H]-

417.16833

195.3

[M]+

396.19311

189.6

[M]-

396.19421

189.6

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

21887-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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