PubChemLite - Excoecafolin d (C20H28O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3([C@@H]([C@@]4(C2O4)CO)O)O)C)O)O)(C(=C)C)O

InChI

InChI=1S/C20H28O8/c1-8(2)17(25)6-10(4)19(26)11-5-9(3)13(22)20(11,27)16(24)18(7-21)15(28-18)12(19)14(17)23/h5,10-12,14-16,21,23-27H,1,6-7H2,2-4H3/t10-,11+,12-,14-,15?,16-,17-,18+,19+,20-/m1/s1

InChIKey

IPQLVEDRXHFSTR-LKSWVIQLSA-N

Compound name

(1R,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,14,15-pentahydroxy-4-(hydroxymethyl)-8,12-dimethyl-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-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]+	397.18568	180.1
[M+Na]+	419.16762	188.4
[M-H]-	395.17112	181.3
[M+NH4]+	414.21222	193.4
[M+K]+	435.14156	187.8
[M+H-H2O]+	379.17566	181.0
[M+HCOO]-	441.17660	181.8
[M+CH3COO]-	455.19225	216.7
[M+Na-2H]-	417.15307	182.9
[M]+	396.17785	181.9
[M]-	396.17895	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.18568

180.1

[M+Na]+

419.16762

188.4

[M-H]-

395.17112

181.3

[M+NH4]+

414.21222

193.4

[M+K]+

435.14156

187.8

[M+H-H2O]+

379.17566

181.0

[M+HCOO]-

441.17660

181.8

[M+CH3COO]-

455.19225

216.7

[M+Na-2H]-

417.15307

182.9

[M]+

396.17785

181.9

[M]-

396.17895

181.9

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

Excoecafolin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe