PubChemLite - 110241-19-5 (C30H42O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37)

InChIKey

XXHBQOHASACCAP-UHFFFAOYSA-N

Compound name

6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[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]+	531.29524	217.6
[M+Na]+	553.27718	222.2
[M-H]-	529.28068	217.2
[M+NH4]+	548.32178	233.8
[M+K]+	569.25112	219.5
[M+H-H2O]+	513.28522	216.9
[M+HCOO]-	575.28616	216.9
[M+CH3COO]-	589.30181	248.1
[M+Na-2H]-	551.26263	216.2
[M]+	530.28741	217.9
[M]-	530.28851	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.29524

217.6

[M+Na]+

553.27718

222.2

[M-H]-

529.28068

217.2

[M+NH4]+

548.32178

233.8

[M+K]+

569.25112

219.5

[M+H-H2O]+

513.28522

216.9

[M+HCOO]-

575.28616

216.9

[M+CH3COO]-

589.30181

248.1

[M+Na-2H]-

551.26263

216.2

[M]+

530.28741

217.9

[M]-

530.28851

217.9

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

110241-19-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe