PubChemLite - Nsc695172 (C23H12O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12C3=C4C=CC(=C3OC5=C1C(=C(C=C5)C=O)OC6=C(C=CC(=C26)O4)C=O)C=O

InChI

InChI=1S/C23H12O6/c1-23-17-14-5-2-11(8-24)20(17)28-16-7-4-13(10-26)22(19(16)23)29-21-12(9-25)3-6-15(27-14)18(21)23/h2-10H,1H3/t23-/m0/s1

InChIKey

IJRTVSDUASYXCQ-QHCPKHFHSA-N

Compound name

(1S)-1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,10,18-tricarbaldehyde

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]+	385.07068	186.0
[M+Na]+	407.05262	196.0
[M-H]-	383.05612	193.3
[M+NH4]+	402.09722	200.7
[M+K]+	423.02656	195.1
[M+H-H2O]+	367.06066	174.2
[M+HCOO]-	429.06160	196.1
[M+CH3COO]-	443.07725	196.3
[M+Na-2H]-	405.03807	196.1
[M]+	384.06285	195.8
[M]-	384.06395	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.07068

186.0

[M+Na]+

407.05262

196.0

[M-H]-

383.05612

193.3

[M+NH4]+

402.09722

200.7

[M+K]+

423.02656

195.1

[M+H-H2O]+

367.06066

174.2

[M+HCOO]-

429.06160

196.1

[M+CH3COO]-

443.07725

196.3

[M+Na-2H]-

405.03807

196.1

[M]+

384.06285

195.8

[M]-

384.06395

195.8

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

Nsc695172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe