PubChemLite - Erinacine a (C25H36O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C3=CC=C(CC(C3(CCC2(CC1)C)C)OC4C(C(C(CO4)O)O)O)C=O

InChI

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

InChIKey

LPPCHLAEVDUIIW-UHFFFAOYSA-N

Compound name

3a,5a-dimethyl-1-propan-2-yl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde

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]+	433.25848	200.7
[M+Na]+	455.24042	206.8
[M+NH4]+	450.28502	208.1
[M+K]+	471.21436	202.2
[M-H]-	431.24392	202.7
[M+Na-2H]-	453.22587	201.4
[M]+	432.25065	202.1
[M]-	432.25175	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.25848

200.7

[M+Na]+

455.24042

206.8

[M+NH4]+

450.28502

208.1

[M+K]+

471.21436

202.2

[M-H]-

431.24392

202.7

[M+Na-2H]-

453.22587

201.4

[M]+

432.25065

202.1

[M]-

432.25175

202.1

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

Erinacine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe