PubChemLite - Pentaerythritol rosinate (C25H40O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=CCC3[C@@]([C@@H]2CC1)(CCC[C@]3(C)C(=O)OCC(CO)(CO)CO)C

InChI

InChI=1S/C25H40O5/c1-17(2)18-6-8-20-19(12-18)7-9-21-23(20,3)10-5-11-24(21,4)22(29)30-16-25(13-26,14-27)15-28/h7,12,17,20-21,26-28H,5-6,8-11,13-16H2,1-4H3/t20-,21?,23-,24+/m1/s1

InChIKey

DUTZBUOZKIIFTG-FXXYKOEOSA-N

Compound name

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1S,4aR,4bS)-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]+	421.29485	206.3
[M+Na]+	443.27679	207.5
[M-H]-	419.28029	204.7
[M+NH4]+	438.32139	220.1
[M+K]+	459.25073	204.0
[M+H-H2O]+	403.28483	200.9
[M+HCOO]-	465.28577	210.2
[M+CH3COO]-	479.30142	223.0
[M+Na-2H]-	441.26224	206.0
[M]+	420.28702	203.4
[M]-	420.28812	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.29485

206.3

[M+Na]+

443.27679

207.5

[M-H]-

419.28029

204.7

[M+NH4]+

438.32139

220.1

[M+K]+

459.25073

204.0

[M+H-H2O]+

403.28483

200.9

[M+HCOO]-

465.28577

210.2

[M+CH3COO]-

479.30142

223.0

[M+Na-2H]-

441.26224

206.0

[M]+

420.28702

203.4

[M]-

420.28812

203.4

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

Pentaerythritol rosinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe