Ns00097237 (C23H30O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@]2([C@H](O2)[C@@](O1)(C)/C=C(\C)/C=C(/C)\[C@H]3[C@@](O3)(C)C4=C(C(=CC(=O)O4)OC)C)C

InChI

InChI=1S/C23H30O6/c1-12(11-21(5)20-22(6,29-20)15(4)27-21)9-13(2)18-23(7,28-18)19-14(3)16(25-8)10-17(24)26-19/h9-11,15,18,20H,1-8H3/b12-11+,13-9-/t15-,18-,20+,21+,22-,23-/m0/s1

InChIKey

OECUDTNQFAWZDD-XALGHIEFSA-N

Compound name

4-methoxy-5-methyl-6-[(2S,3S)-2-methyl-3-[(2Z,4E)-4-methyl-5-[(1R,2R,4S,5S)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-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]+	403.211496	186.9
[M+Na]+	425.193438	196.0
[M-H]-	401.196944	199.8
[M+NH4]+	420.238043	191.5
[M+K]+	441.167378	200.9
[M+H-H2O]+	385.201480	185.2
[M+HCOO]-	447.202421	196.1
[M+CH3COO]-	461.218071	231.2
[M+Na-2H]-	423.178886	188.4
[M]+	402.20367142	201.8
[M]-	402.20476858	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.211496

186.9

[M+Na]+

425.193438

196.0

[M-H]-

401.196944

199.8

[M+NH4]+

420.238043

191.5

[M+K]+

441.167378

200.9

[M+H-H2O]+

385.201480

185.2

[M+HCOO]-

447.202421

196.1

[M+CH3COO]-

461.218071

231.2

[M+Na-2H]-

423.178886

188.4

[M]+

402.20367142

201.8

[M]-

402.20476858

201.8

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

Ns00097237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe