PubChemLite - (e)-4-hydroxy-6-(15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (C30H44O6)

Structural Information

Molecular Formula

SMILES

CC(CC(/C=C(\C)/C(=O)O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O

InChI

InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h13,16,18,20,22,24,31,34H,8-12,14-15H2,1-7H3,(H,35,36)/b17-13+

InChIKey

AUAXRALNWSHMRJ-GHRIWEEISA-N

Compound name

(E)-4-hydroxy-6-(15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic 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]+	501.32106	217.6
[M+Na]+	523.30300	221.4
[M-H]-	499.30650	216.9
[M+NH4]+	518.34760	235.0
[M+K]+	539.27694	216.8
[M+H-H2O]+	483.31104	215.5
[M+HCOO]-	545.31198	217.1
[M+CH3COO]-	559.32763	242.6
[M+Na-2H]-	521.28845	211.9
[M]+	500.31323	214.6
[M]-	500.31433	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.32106

217.6

[M+Na]+

523.30300

221.4

[M-H]-

499.30650

216.9

[M+NH4]+

518.34760

235.0

[M+K]+

539.27694

216.8

[M+H-H2O]+

483.31104

215.5

[M+HCOO]-

545.31198

217.1

[M+CH3COO]-

559.32763

242.6

[M+Na-2H]-

521.28845

211.9

[M]+

500.31323

214.6

[M]-

500.31433

214.6

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

(e)-4-hydroxy-6-(15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe