PubChemLite - 7beta,12alpha-dihydroxy-3,11,23-tetraoxo-5alpha-lanost-8-en-26-oic acid (C30H44O7)

Structural Information

Molecular Formula

SMILES

CC(CC(/C=C(\C)/C(=O)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/h11,15,17-19,21,23,31-32,35H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+

InChIKey

JTBDTJVGIGEPFI-LFIBNONCSA-N

Compound name

(E)-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)-4-hydroxy-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]+	517.31598	219.2
[M+Na]+	539.29792	223.1
[M-H]-	515.30142	217.4
[M+NH4]+	534.34252	235.5
[M+K]+	555.27186	219.1
[M+H-H2O]+	499.30596	218.1
[M+HCOO]-	561.30690	217.2
[M+CH3COO]-	575.32255	244.5
[M+Na-2H]-	537.28337	213.5
[M]+	516.30815	216.6
[M]-	516.30925	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.31598

219.2

[M+Na]+

539.29792

223.1

[M-H]-

515.30142

217.4

[M+NH4]+

534.34252

235.5

[M+K]+

555.27186

219.1

[M+H-H2O]+

499.30596

218.1

[M+HCOO]-

561.30690

217.2

[M+CH3COO]-

575.32255

244.5

[M+Na-2H]-

537.28337

213.5

[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.

7beta,12alpha-dihydroxy-3,11,23-tetraoxo-5alpha-lanost-8-en-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe