98296-48-1 (C30H46O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O7/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/h15-16,18-19,21-23,32,34-35H,8-14H2,1-7H3,(H,36,37)

InChIKey

RERVSJVGWKIGTJ-UHFFFAOYSA-N

Compound name

2-methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoic 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]+	519.331616	220.5
[M+Na]+	541.313558	224.0
[M-H]-	517.317064	218.6
[M+NH4]+	536.358163	236.6
[M+K]+	557.287498	220.6
[M+H-H2O]+	501.321600	219.2
[M+HCOO]-	563.322541	218.3
[M+CH3COO]-	577.338191	245.6
[M+Na-2H]-	539.299006	214.7
[M]+	518.32379142	218.6
[M]-	518.32488858	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.331616

220.5

[M+Na]+

541.313558

224.0

[M-H]-

517.317064

218.6

[M+NH4]+

536.358163

236.6

[M+K]+

557.287498

220.6

[M+H-H2O]+

501.321600

219.2

[M+HCOO]-

563.322541

218.3

[M+CH3COO]-

577.338191

245.6

[M+Na-2H]-

539.299006

214.7

[M]+

518.32379142

218.6

[M]-

518.32488858

218.6

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

98296-48-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe