Erinacine g (C25H36O8)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)CC[C@@]1(CC[C@@]2([C@@H](C1=O)CC=C3[C@@H]4[C@@H]2OC5C4(C(C(C3O)(CO5)O)O)O)C)C

InChI

InChI=1S/C25H36O8/c1-12(2)15(26)7-8-22(3)9-10-23(4)14(18(22)28)6-5-13-16-19(23)33-21-25(16,31)20(29)24(30,11-32-21)17(13)27/h5,12,14,16-17,19-21,27,29-31H,6-11H2,1-4H3/t14-,16-,17?,19+,20?,21?,22-,23-,24?,25?/m1/s1

InChIKey

HVLLJUVTXKLMKW-PWEREOCZSA-N

Compound name

(6S,7R,10S,12S,16R)-1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.04,17.06,16.07,12]nonadec-14-en-11-one

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]+	465.248306	206.5
[M+Na]+	487.230248	211.0
[M-H]-	463.233754	206.5
[M+NH4]+	482.274853	222.9
[M+K]+	503.204188	209.8
[M+H-H2O]+	447.238290	203.1
[M+HCOO]-	509.239231	203.3
[M+CH3COO]-	523.254881	233.0
[M+Na-2H]-	485.215696	208.2
[M]+	464.24048142	205.4
[M]-	464.24157858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.248306

206.5

[M+Na]+

487.230248

211.0

[M-H]-

463.233754

206.5

[M+NH4]+

482.274853

222.9

[M+K]+

503.204188

209.8

[M+H-H2O]+

447.238290

203.1

[M+HCOO]-

509.239231

203.3

[M+CH3COO]-

523.254881

233.0

[M+Na-2H]-

485.215696

208.2

[M]+

464.24048142

205.4

[M]-

464.24157858

205.4

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

Erinacine g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe