PubChemLite - Lmpk12090004 (C21H14O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C3C4=C(C5=CC6=C(C=C5O4)OCO6)C(=O)OC3=C2O)C

InChI

InChI=1S/C21H14O7/c1-21(2)4-3-9-13(28-21)6-11-18-16(20(23)27-19(11)17(9)22)10-5-14-15(25-8-24-14)7-12(10)26-18/h3-7,22H,8H2,1-2H3

InChIKey

SBENEJBTTBZVRN-UHFFFAOYSA-N

Compound name

10-hydroxy-6,6-dimethyl-5,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-1(14),2,4(9),7,10,15,17(21),22-octaen-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]+	379.08122	180.5
[M+Na]+	401.06316	195.7
[M-H]-	377.06666	193.2
[M+NH4]+	396.10776	196.2
[M+K]+	417.03710	196.6
[M+H-H2O]+	361.07120	176.2
[M+HCOO]-	423.07214	195.3
[M+CH3COO]-	437.08779	194.2
[M+Na-2H]-	399.04861	188.2
[M]+	378.07339	193.2
[M]-	378.07449	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.08122

180.5

[M+Na]+

401.06316

195.7

[M-H]-

377.06666

193.2

[M+NH4]+

396.10776

196.2

[M+K]+

417.03710

196.6

[M+H-H2O]+

361.07120

176.2

[M+HCOO]-

423.07214

195.3

[M+CH3COO]-

437.08779

194.2

[M+Na-2H]-

399.04861

188.2

[M]+

378.07339

193.2

[M]-

378.07449

193.2

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

Lmpk12090004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe