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	211.9
[M+Na]+	501.28228	216.6
[M+NH4]+	496.32688	218.4
[M+K]+	517.25622	212.5
[M-H]-	477.28578	213.2
[M+Na-2H]-	499.26773	210.9
[M]+	478.29251	212.9
[M]-	478.29361	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.30034

211.9

[M+Na]+

501.28228

216.6

[M+NH4]+

496.32688

218.4

[M+K]+

517.25622

212.5

[M-H]-

477.28578

213.2

[M+Na-2H]-

499.26773

210.9

[M]+

478.29251

212.9

[M]-

478.29361

212.9

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