PubChemLite - 98683-75-1 (C30H46O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O6/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/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36)

InChIKey

YPYHGMCHNBTMDB-UHFFFAOYSA-N

Compound name

6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[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]+	503.33672	217.4
[M+Na]+	525.31866	220.8
[M+NH4]+	520.36326	226.8
[M+K]+	541.29260	212.6
[M-H]-	501.32216	215.1
[M+Na-2H]-	523.30411	216.6
[M]+	502.32889	217.3
[M]-	502.32999	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.33672

217.4

[M+Na]+

525.31866

220.8

[M+NH4]+

520.36326

226.8

[M+K]+

541.29260

212.6

[M-H]-

501.32216

215.1

[M+Na-2H]-

523.30411

216.6

[M]+

502.32889

217.3

[M]-

502.32999

217.3

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

98683-75-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe