6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione (C26H30O5)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)C=CC2(C1=C(C(=O)C3(C2CCC4(C35C(O5)CC4C6=COC=C6)C)C)O)C)C

InChI

InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3

InChIKey

OQMUOVSEPOBWMK-UHFFFAOYSA-N

Compound name

6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione

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]+	423.216596	190.6
[M+Na]+	445.198538	202.9
[M-H]-	421.202044	201.6
[M+NH4]+	440.243143	209.4
[M+K]+	461.172478	201.3
[M+H-H2O]+	405.206580	187.2
[M+HCOO]-	467.207521	197.5
[M+CH3COO]-	481.223171	201.2
[M+Na-2H]-	443.183986	193.7
[M]+	422.20877142	197.9
[M]-	422.20986858	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.216596

190.6

[M+Na]+

445.198538

202.9

[M-H]-

421.202044

201.6

[M+NH4]+

440.243143

209.4

[M+K]+

461.172478

201.3

[M+H-H2O]+

405.206580

187.2

[M+HCOO]-

467.207521

197.5

[M+CH3COO]-

481.223171

201.2

[M+Na-2H]-

443.183986

193.7

[M]+

422.20877142

197.9

[M]-

422.20986858

197.9

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

6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe