PubChemLite - Erinacine b (C25H36O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C3CC=C(C4C(C3(CCC2(CC1)C)C)OC5C(O4)C(C(CO5)O)O)C=O

InChI

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

InChIKey

BEECYWPPXWUPIT-UHFFFAOYSA-N

Compound name

17,18-dihydroxy-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-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	206.0
[M+Na]+	455.24042	212.2
[M+NH4]+	450.28502	214.5
[M+K]+	471.21436	207.4
[M-H]-	431.24392	209.9
[M+Na-2H]-	453.22587	202.8
[M]+	432.25065	208.2
[M]-	432.25175	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.25848

206.0

[M+Na]+

455.24042

212.2

[M+NH4]+

450.28502

214.5

[M+K]+

471.21436

207.4

[M-H]-

431.24392

209.9

[M+Na-2H]-

453.22587

202.8

[M]+

432.25065

208.2

[M]-

432.25175

208.2

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

Erinacine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe