Erinacine e (C25H36O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C3CC=C4C5C(C3(CCC2(CC1)C)C)OC6C5(C(C(C4O)(CO6)O)O)O

InChI

InChI=1S/C25H36O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-21,26-29H,6-11H2,1-4H3

InChIKey

YUCYEVHMFBEBSC-UHFFFAOYSA-N

Compound name

9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-diene-18,19,20,22-tetrol

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]+	433.258476	202.5
[M+Na]+	455.240418	208.7
[M-H]-	431.243924	204.2
[M+NH4]+	450.285023	222.9
[M+K]+	471.214358	203.4
[M+H-H2O]+	415.248460	198.9
[M+HCOO]-	477.249401	200.2
[M+CH3COO]-	491.265051	208.4
[M+Na-2H]-	453.225866	203.1
[M]+	432.25065142	199.8
[M]-	432.25174858	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.258476

202.5

[M+Na]+

455.240418

208.7

[M-H]-

431.243924

204.2

[M+NH4]+

450.285023

222.9

[M+K]+

471.214358

203.4

[M+H-H2O]+

415.248460

198.9

[M+HCOO]-

477.249401

200.2

[M+CH3COO]-

491.265051

208.4

[M+Na-2H]-

453.225866

203.1

[M]+

432.25065142

199.8

[M]-

432.25174858

199.8

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

Erinacine e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe