PubChemLite - Carda-4,20(22)-dienolide, 3,19-dioxo-14-hydroxy- (C23H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=CC(=O)CC[C@]35C=O

InChI

InChI=1S/C23H28O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,13,17-19,27H,2-9,12H2,1H3/t17-,18+,19-,21-,22-,23+/m1/s1

InChIKey

AFBBQIAZHOGXJU-IOEODSHDSA-N

Compound name

(8R,9S,10S,13R,14S,17R)-14-hydroxy-13-methyl-3-oxo-17-(5-oxo-2H-furan-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]+	385.20094	191.0
[M+Na]+	407.18288	197.4
[M-H]-	383.18638	198.2
[M+NH4]+	402.22748	212.5
[M+K]+	423.15682	192.2
[M+H-H2O]+	367.19092	185.3
[M+HCOO]-	429.19186	199.9
[M+CH3COO]-	443.20751	199.9
[M+Na-2H]-	405.16833	190.3
[M]+	384.19311	186.6
[M]-	384.19421	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.20094

191.0

[M+Na]+

407.18288

197.4

[M-H]-

383.18638

198.2

[M+NH4]+

402.22748

212.5

[M+K]+

423.15682

192.2

[M+H-H2O]+

367.19092

185.3

[M+HCOO]-

429.19186

199.9

[M+CH3COO]-

443.20751

199.9

[M+Na-2H]-

405.16833

190.3

[M]+

384.19311

186.6

[M]-

384.19421

186.6

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

Carda-4,20(22)-dienolide, 3,19-dioxo-14-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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