PubChemLite - Neoraucarpanol (C22H22O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC2=C(C(=C1O)OC)OCC3C2OC4=CC5=C(C=C34)OCO5)C

InChI

InChI=1S/C22H22O6/c1-11(2)4-5-12-6-14-20-15(9-25-21(14)22(24-3)19(12)23)13-7-17-18(27-10-26-17)8-16(13)28-20/h4,6-8,15,20,23H,5,9-10H2,1-3H3

InChIKey

DFYMDQGSLUSMGL-UHFFFAOYSA-N

Compound name

17-methoxy-15-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol

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]+	383.14891	189.4
[M+Na]+	405.13085	197.9
[M-H]-	381.13435	198.1
[M+NH4]+	400.17545	203.1
[M+K]+	421.10479	197.6
[M+H-H2O]+	365.13889	185.7
[M+HCOO]-	427.13983	200.3
[M+CH3COO]-	441.15548	200.0
[M+Na-2H]-	403.11630	190.5
[M]+	382.14108	196.1
[M]-	382.14218	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.14891

189.4

[M+Na]+

405.13085

197.9

[M-H]-

381.13435

198.1

[M+NH4]+

400.17545

203.1

[M+K]+

421.10479

197.6

[M+H-H2O]+

365.13889

185.7

[M+HCOO]-

427.13983

200.3

[M+CH3COO]-

441.15548

200.0

[M+Na-2H]-

403.11630

190.5

[M]+

382.14108

196.1

[M]-

382.14218

196.1

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

Neoraucarpanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe