Schembl30259192 (C24H36O5)

Structural Information

Molecular Formula

SMILES

CC(=O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O

InChI

InChI=1S/C24H36O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16-18,26,28-29H,7-11H2,1-6H3

InChIKey

JEVOHZHOHSNOGF-UHFFFAOYSA-N

Compound name

17-acetyl-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-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]+	405.263576	194.1
[M+Na]+	427.245518	202.0
[M-H]-	403.249024	195.3
[M+NH4]+	422.290123	216.4
[M+K]+	443.219458	196.6
[M+H-H2O]+	387.253560	191.2
[M+HCOO]-	449.254501	198.2
[M+CH3COO]-	463.270151	223.7
[M+Na-2H]-	425.230966	193.0
[M]+	404.25575142	191.3
[M]-	404.25684858	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.263576

194.1

[M+Na]+

427.245518

202.0

[M-H]-

403.249024

195.3

[M+NH4]+

422.290123

216.4

[M+K]+

443.219458

196.6

[M+H-H2O]+

387.253560

191.2

[M+HCOO]-

449.254501

198.2

[M+CH3COO]-

463.270151

223.7

[M+Na-2H]-

425.230966

193.0

[M]+

404.25575142

191.3

[M]-

404.25684858

191.3

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

Schembl30259192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe