PubChemLite - 6,7-dihydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,18,20-heptaen-11-one (C21H18O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(C3=C(C=C2O1)OC(=O)C4C3OC5=CC(=C(C=C45)O)O)OC)C

InChI

InChI=1S/C21H18O7/c1-21(2)5-4-9-14(28-21)8-15-17(18(9)25-3)19-16(20(24)27-15)10-6-11(22)12(23)7-13(10)26-19/h4-8,16,19,22-23H,1-3H3

InChIKey

DQXFLGKANYULOC-UHFFFAOYSA-N

Compound name

6,7-dihydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,18,20-heptaen-11-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]+	383.11254	185.4
[M+Na]+	405.09448	196.7
[M-H]-	381.09798	193.1
[M+NH4]+	400.13908	200.3
[M+K]+	421.06842	195.8
[M+H-H2O]+	365.10252	179.1
[M+HCOO]-	427.10346	196.1
[M+CH3COO]-	441.11911	196.5
[M+Na-2H]-	403.07993	190.6
[M]+	382.10471	192.2
[M]-	382.10581	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.11254

185.4

[M+Na]+

405.09448

196.7

[M-H]-

381.09798

193.1

[M+NH4]+

400.13908

200.3

[M+K]+

421.06842

195.8

[M+H-H2O]+

365.10252

179.1

[M+HCOO]-

427.10346

196.1

[M+CH3COO]-

441.11911

196.5

[M+Na-2H]-

403.07993

190.6

[M]+

382.10471

192.2

[M]-

382.10581

192.2

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

6,7-dihydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,18,20-heptaen-11-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe