PubChemLite - Erinacine d (C27H42O7)

Structural Information

Molecular Formula

SMILES

CCOC1CC2C3=C(CCC3(CCC2(C(C=C1C=O)OC4C(C(C(CO4)O)O)O)C)C)C(C)C

InChI

InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3

InChIKey

ZQHNREXELVXBCG-UHFFFAOYSA-N

Compound name

9-ethoxy-3a,5a-dimethyl-1-propan-2-yl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[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]+	479.30034	214.0
[M+Na]+	501.28228	216.3
[M-H]-	477.28578	218.8
[M+NH4]+	496.32688	225.7
[M+K]+	517.25622	217.0
[M+H-H2O]+	461.29032	209.4
[M+HCOO]-	523.29126	218.5
[M+CH3COO]-	537.30691	235.0
[M+Na-2H]-	499.26773	209.0
[M]+	478.29251	210.8
[M]-	478.29361	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.30034

214.0

[M+Na]+

501.28228

216.3

[M-H]-

477.28578

218.8

[M+NH4]+

496.32688

225.7

[M+K]+

517.25622

217.0

[M+H-H2O]+

461.29032

209.4

[M+HCOO]-

523.29126

218.5

[M+CH3COO]-

537.30691

235.0

[M+Na-2H]-

499.26773

209.0

[M]+

478.29251

210.8

[M]-

478.29361

210.8

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

Erinacine d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe