Schembl15292878 (C27H44O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1([C@H](CC3C2[C@@H](CC4=CC(=O)CCC34C)O)O)C

InChI

InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17?,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1

InChIKey

UQPYXHJTHPHOMM-LWVUBWKTSA-N

Compound name

(7R,12S)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	417.336316	208.3
[M+Na]+	439.318258	210.7
[M-H]-	415.321764	208.9
[M+NH4]+	434.362863	226.2
[M+K]+	455.292198	204.5
[M+H-H2O]+	399.326300	202.9
[M+HCOO]-	461.327241	211.4
[M+CH3COO]-	475.342891	229.2
[M+Na-2H]-	437.303706	201.8
[M]+	416.32849142	202.7
[M]-	416.32958858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.336316

208.3

[M+Na]+

439.318258

210.7

[M-H]-

415.321764

208.9

[M+NH4]+

434.362863

226.2

[M+K]+

455.292198

204.5

[M+H-H2O]+

399.326300

202.9

[M+HCOO]-

461.327241

211.4

[M+CH3COO]-

475.342891

229.2

[M+Na-2H]-

437.303706

201.8

[M]+

416.32849142

202.7

[M]-

416.32958858

202.7

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

Schembl15292878

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe