PubChemLite - Qnjiiohvulpmrl-oyqyxjbzsa-n (C19H18O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2C3C4[C@@H](O2)C5=C6C4[C@]1(CCC6=CC(=O)C=C5C)C(=O)O3

InChI

InChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13?,14?,15+,16-,17?,19+/m0/s1

InChIKey

QNJIIOHVULPMRL-OYQYXJBZSA-N

Compound name

(1S,13R,15R,19R)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-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]+	311.12778	165.7
[M+Na]+	333.10972	173.4
[M-H]-	309.11322	171.5
[M+NH4]+	328.15432	189.3
[M+K]+	349.08366	169.4
[M+H-H2O]+	293.11776	162.6
[M+HCOO]-	355.11870	172.5
[M+CH3COO]-	369.13435	176.2
[M+Na-2H]-	331.09517	170.0
[M]+	310.11995	169.1
[M]-	310.12105	169.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.12778

165.7

[M+Na]+

333.10972

173.4

[M-H]-

309.11322

171.5

[M+NH4]+

328.15432

189.3

[M+K]+

349.08366

169.4

[M+H-H2O]+

293.11776

162.6

[M+HCOO]-

355.11870

172.5

[M+CH3COO]-

369.13435

176.2

[M+Na-2H]-

331.09517

170.0

[M]+

310.11995

169.1

[M]-

310.12105

169.1

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

Qnjiiohvulpmrl-oyqyxjbzsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe