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]+	391.284276	198.3
[M+Na]+	413.266218	204.2
[M-H]-	389.269724	198.9
[M+NH4]+	408.310823	209.3
[M+K]+	429.240158	200.6
[M+H-H2O]+	373.274260	196.9
[M+HCOO]-	435.275201	194.6
[M+CH3COO]-	449.290851	202.3
[M+Na-2H]-	411.251666	197.6
[M]+	390.27645142	199.7
[M]-	390.27754858	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.284276

198.3

[M+Na]+

413.266218

204.2

[M-H]-

389.269724

198.9

[M+NH4]+

408.310823

209.3

[M+K]+

429.240158

200.6

[M+H-H2O]+

373.274260

196.9

[M+HCOO]-

435.275201

194.6

[M+CH3COO]-

449.290851

202.3

[M+Na-2H]-

411.251666

197.6

[M]+

390.27645142

199.7

[M]-

390.27754858

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