PubChemLite - Ec 617-350-0 (C24H38O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@]1([C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@]5(CCCO)O)C)O)O

InChI

InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1

InChIKey

ZDMZCRYKODGNBZ-FQKVVJEISA-N

Compound name

(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol

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]+	391.28428	198.3
[M+Na]+	413.26622	204.2
[M-H]-	389.26972	198.9
[M+NH4]+	408.31082	209.3
[M+K]+	429.24016	200.6
[M+H-H2O]+	373.27426	196.9
[M+HCOO]-	435.27520	194.6
[M+CH3COO]-	449.29085	202.3
[M+Na-2H]-	411.25167	197.6
[M]+	390.27645	199.7
[M]-	390.27755	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.28428

198.3

[M+Na]+

413.26622

204.2

[M-H]-

389.26972

198.9

[M+NH4]+

408.31082

209.3

[M+K]+

429.24016

200.6

[M+H-H2O]+

373.27426

196.9

[M+HCOO]-

435.27520

194.6

[M+CH3COO]-

449.29085

202.3

[M+Na-2H]-

411.25167

197.6

[M]+

390.27645

199.7

[M]-

390.27755

199.7

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

Ec 617-350-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe