Ns00044443 (C25H34O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC2(C3CCC4(CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C=O)O)O)O

InChI

InChI=1S/C25H34O8/c1-14(27)33-19-11-25(31)18-5-8-24(30)10-16(28)3-7-23(24,13-26)17(18)4-6-22(25,2)21(19)15-9-20(29)32-12-15/h9,13,16-19,21,28,30-31H,3-8,10-12H2,1-2H3

InChIKey

DLFGUBFPQASQRQ-UHFFFAOYSA-N

Compound name

[10-formyl-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

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]+	463.232646	206.6
[M+Na]+	485.214588	211.4
[M-H]-	461.218094	210.6
[M+NH4]+	480.259193	225.4
[M+K]+	501.188528	208.0
[M+H-H2O]+	445.222630	203.2
[M+HCOO]-	507.223571	209.5
[M+CH3COO]-	521.239221	227.0
[M+Na-2H]-	483.200036	205.5
[M]+	462.22482142	203.4
[M]-	462.22591858	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.232646

206.6

[M+Na]+

485.214588

211.4

[M-H]-

461.218094

210.6

[M+NH4]+

480.259193

225.4

[M+K]+

501.188528

208.0

[M+H-H2O]+

445.222630

203.2

[M+HCOO]-

507.223571

209.5

[M+CH3COO]-

521.239221

227.0

[M+Na-2H]-

483.200036

205.5

[M]+

462.22482142

203.4

[M]-

462.22591858

203.4

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

Ns00044443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe