Excoecafolin a (C23H32O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5(C3O5)CO)O)O)C)O)OC(=C)C

InChI

InChI=1S/C23H32O7/c1-10(2)29-21-8-12(4)22(27)13-7-11(3)16(25)23(13,28)18(26)20(9-24)17(30-20)14(22)15(21)19(21,5)6/h7,12-15,17-18,24,26-28H,1,8-9H2,2-6H3/t12-,13+,14-,15-,17?,18-,20+,21+,22+,23-/m1/s1

InChIKey

WWFHYECIMCCDSM-SRRCRNDASA-N

Compound name

(1R,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-prop-1-en-2-yloxy-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-7-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]+	421.222076	187.6
[M+Na]+	443.204018	194.7
[M-H]-	419.207524	190.9
[M+NH4]+	438.248623	196.9
[M+K]+	459.177958	195.7
[M+H-H2O]+	403.212060	189.6
[M+HCOO]-	465.213001	186.5
[M+CH3COO]-	479.228651	229.4
[M+Na-2H]-	441.189466	189.5
[M]+	420.21425142	194.8
[M]-	420.21534858	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.222076

187.6

[M+Na]+

443.204018

194.7

[M-H]-

419.207524

190.9

[M+NH4]+

438.248623

196.9

[M+K]+

459.177958

195.7

[M+H-H2O]+

403.212060

189.6

[M+HCOO]-

465.213001

186.5

[M+CH3COO]-

479.228651

229.4

[M+Na-2H]-

441.189466

189.5

[M]+

420.21425142

194.8

[M]-

420.21534858

194.8

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

Excoecafolin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe