PubChemLite - Nigakihemiacetal a (C22H34O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(O3)O)(C)O)OC)O)C)C)OC

InChI

InChI=1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,15?,16+,17-,19-,20+,21-,22+/m1/s1

InChIKey

POGHHDUAPIJTLG-XWNOXRIFSA-N

Compound name

(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-11,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-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]+	411.23772	194.1
[M+Na]+	433.21966	201.1
[M-H]-	409.22316	195.1
[M+NH4]+	428.26426	211.3
[M+K]+	449.19360	199.6
[M+H-H2O]+	393.22770	188.6
[M+HCOO]-	455.22864	196.7
[M+CH3COO]-	469.24429	226.2
[M+Na-2H]-	431.20511	196.2
[M]+	410.22989	195.1
[M]-	410.23099	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.23772

194.1

[M+Na]+

433.21966

201.1

[M-H]-

409.22316

195.1

[M+NH4]+

428.26426

211.3

[M+K]+

449.19360

199.6

[M+H-H2O]+

393.22770

188.6

[M+HCOO]-

455.22864

196.7

[M+CH3COO]-

469.24429

226.2

[M+Na-2H]-

431.20511

196.2

[M]+

410.22989

195.1

[M]-

410.23099

195.1

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

Nigakihemiacetal a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe