Diethylene glycol abietate (C24H38O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OCCOCCO)C

InChI

InChI=1S/C24H38O4/c1-17(2)18-6-8-20-19(16-18)7-9-21-23(20,3)10-5-11-24(21,4)22(26)28-15-14-27-13-12-25/h7,16-17,20-21,25H,5-6,8-15H2,1-4H3/t20-,21+,23+,24+/m0/s1

InChIKey

PXVVQEJCUSSVKQ-XWVZOOPGSA-N

Compound name

2-(2-hydroxyethoxy)ethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

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	199.2
[M+Na]+	413.266218	201.5
[M-H]-	389.269724	200.6
[M+NH4]+	408.310823	215.7
[M+K]+	429.240158	198.1
[M+H-H2O]+	373.274260	192.3
[M+HCOO]-	435.275201	208.0
[M+CH3COO]-	449.290851	221.8
[M+Na-2H]-	411.251666	198.4
[M]+	390.27645142	198.3
[M]-	390.27754858	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.284276

199.2

[M+Na]+

413.266218

201.5

[M-H]-

389.269724

200.6

[M+NH4]+

408.310823

215.7

[M+K]+

429.240158

198.1

[M+H-H2O]+

373.274260

192.3

[M+HCOO]-

435.275201

208.0

[M+CH3COO]-

449.290851

221.8

[M+Na-2H]-

411.251666

198.4

[M]+

390.27645142

198.3

[M]-

390.27754858

198.3

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

Diethylene glycol abietate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe