Xca45885 (C23H22O8)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)C

InChI

InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3

InChIKey

OFLCPNIRDVOOEZ-UHFFFAOYSA-N

Compound name

11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-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]+	427.13875	197.2
[M+Na]+	449.12069	207.4
[M-H]-	425.12419	204.1
[M+NH4]+	444.16529	210.0
[M+K]+	465.09463	208.2
[M+H-H2O]+	409.12873	187.6
[M+HCOO]-	471.12967	204.8
[M+CH3COO]-	485.14532	206.7
[M+Na-2H]-	447.10614	204.6
[M]+	426.13092	204.2
[M]-	426.13202	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.13875

197.2

[M+Na]+

449.12069

207.4

[M-H]-

425.12419

204.1

[M+NH4]+

444.16529

210.0

[M+K]+

465.09463

208.2

[M+H-H2O]+

409.12873

187.6

[M+HCOO]-

471.12967

204.8

[M+CH3COO]-

485.14532

206.7

[M+Na-2H]-

447.10614

204.6

[M]+

426.13092

204.2

[M]-

426.13202

204.2

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

Xca45885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe