PubChemLite - 6-(7,15-dihydroxy-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-methyl-4-oxoheptanoic acid (C30H44O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)

InChIKey

DYOKDAQBNHPJFD-UHFFFAOYSA-N

Compound name

6-(7,15-dihydroxy-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-methyl-4-oxoheptanoic 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]+	517.31598	217.5
[M+Na]+	539.29792	221.7
[M-H]-	515.30142	217.0
[M+NH4]+	534.34252	234.3
[M+K]+	555.27186	218.3
[M+H-H2O]+	499.30596	215.9
[M+HCOO]-	561.30690	217.0
[M+CH3COO]-	575.32255	246.9
[M+Na-2H]-	537.28337	212.2
[M]+	516.30815	216.6
[M]-	516.30925	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.31598

217.5

[M+Na]+

539.29792

221.7

[M-H]-

515.30142

217.0

[M+NH4]+

534.34252

234.3

[M+K]+

555.27186

218.3

[M+H-H2O]+

499.30596

215.9

[M+HCOO]-

561.30690

217.0

[M+CH3COO]-

575.32255

246.9

[M+Na-2H]-

537.28337

212.2

[M]+

516.30815

216.6

[M]-

516.30925

216.6

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

6-(7,15-dihydroxy-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-methyl-4-oxoheptanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe