Ns00117571 (C26H34O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC5C(C(C(C(O5)C(=O)O)O)O)O)C

InChI

InChI=1S/C26H34O9/c1-12(27)33-14-4-6-15-13(11-14)3-5-17-16(15)9-10-26(2)18(17)7-8-19(26)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32)

InChIKey

ODXJNPXZOZZOQQ-UHFFFAOYSA-N

Compound name

6-[(3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	491.227556	211.5
[M+Na]+	513.209498	213.0
[M-H]-	489.213004	214.0
[M+NH4]+	508.254103	220.8
[M+K]+	529.183438	211.7
[M+H-H2O]+	473.217540	205.7
[M+HCOO]-	535.218481	212.0
[M+CH3COO]-	549.234131	236.1
[M+Na-2H]-	511.194946	206.9
[M]+	490.21973142	208.0
[M]-	490.22082858	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.227556

211.5

[M+Na]+

513.209498

213.0

[M-H]-

489.213004

214.0

[M+NH4]+

508.254103

220.8

[M+K]+

529.183438

211.7

[M+H-H2O]+

473.217540

205.7

[M+HCOO]-

535.218481

212.0

[M+CH3COO]-

549.234131

236.1

[M+Na-2H]-

511.194946

206.9

[M]+

490.21973142

208.0

[M]-

490.22082858

208.0

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

Ns00117571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe