Raa96290 (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C5C(C(C(O5)(C)C)O)O

InChI

InChI=1S/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3

InChIKey

QVEUBDDZMCFHNJ-UHFFFAOYSA-N

Compound name

17-[1-(3,4-dihydroxy-5,5-dimethyloxolan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

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]+	473.362536	212.4
[M+Na]+	495.344478	218.7
[M-H]-	471.347984	217.7
[M+NH4]+	490.389083	234.5
[M+K]+	511.318418	213.2
[M+H-H2O]+	455.352520	208.5
[M+HCOO]-	517.353461	214.2
[M+CH3COO]-	531.369111	219.2
[M+Na-2H]-	493.329926	207.7
[M]+	472.35471142	209.0
[M]-	472.35580858	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

212.4

[M+Na]+

495.344478

218.7

[M-H]-

471.347984

217.7

[M+NH4]+

490.389083

234.5

[M+K]+

511.318418

213.2

[M+H-H2O]+

455.352520

208.5

[M+HCOO]-

517.353461

214.2

[M+CH3COO]-

531.369111

219.2

[M+Na-2H]-

493.329926

207.7

[M]+

472.35471142

209.0

[M]-

472.35580858

209.0

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

Raa96290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe