1040085-98-0 (C23H30O6)

Structural Information

Molecular Formula

SMILES

CC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C

InChI

InChI=1S/C23H30O6/c1-12-28-19-9-16-15-5-4-13-8-14(25)6-7-21(13,2)20(15)17(26)10-22(16,3)23(19,29-12)18(27)11-24/h6-8,12,15-17,19-20,24,26H,4-5,9-11H2,1-3H3/t12?,15-,16-,17-,19+,20+,21-,22-,23+/m0/s1

InChIKey

XECSEFPWNHDQPG-XWCIIUPVSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-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	193.3
[M+Na]+	425.193438	200.3
[M-H]-	401.196944	197.8
[M+NH4]+	420.238043	213.6
[M+K]+	441.167378	196.9
[M+H-H2O]+	385.201480	189.6
[M+HCOO]-	447.202421	198.1
[M+CH3COO]-	461.218071	201.8
[M+Na-2H]-	423.178886	193.4
[M]+	402.20367142	192.5
[M]-	402.20476858	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.211496

193.3

[M+Na]+

425.193438

200.3

[M-H]-

401.196944

197.8

[M+NH4]+

420.238043

213.6

[M+K]+

441.167378

196.9

[M+H-H2O]+

385.201480

189.6

[M+HCOO]-

447.202421

198.1

[M+CH3COO]-

461.218071

201.8

[M+Na-2H]-

423.178886

193.4

[M]+

402.20367142

192.5

[M]-

402.20476858

192.5

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

1040085-98-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe