Erinacine c (C25H38O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2[C@H]3CC=C([C@@H]4[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]5[C@H](O4)[C@H]([C@@H](CO5)O)O)CO

InChI

InChI=1S/C25H38O6/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/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1

InChIKey

DMPGFSQMXITJPT-ZCKYJUNOSA-N

Compound name

(1R,2R,5R,10R,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol

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]+	435.274126	202.6
[M+Na]+	457.256068	206.2
[M-H]-	433.259574	207.1
[M+NH4]+	452.300673	215.3
[M+K]+	473.230008	206.2
[M+H-H2O]+	417.264110	198.2
[M+HCOO]-	479.265051	202.3
[M+CH3COO]-	493.280701	208.5
[M+Na-2H]-	455.241516	201.3
[M]+	434.26630142	197.5
[M]-	434.26739858	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.274126

202.6

[M+Na]+

457.256068

206.2

[M-H]-

433.259574

207.1

[M+NH4]+

452.300673

215.3

[M+K]+

473.230008

206.2

[M+H-H2O]+

417.264110

198.2

[M+HCOO]-

479.265051

202.3

[M+CH3COO]-

493.280701

208.5

[M+Na-2H]-

455.241516

201.3

[M]+

434.26630142

197.5

[M]-

434.26739858

197.5

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

Erinacine c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe