PubChemLite - Ns00117557 (C23H14O4S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C=C4C=CC5=C6C4=C3C(=C(C6=CC=C5)COS(=O)(=O)O)C=C2

InChI

InChI=1S/C23H14O4S/c24-28(25,26)27-12-19-17-6-2-4-14-7-8-16-11-15-5-1-3-13-9-10-18(19)23(20(13)15)22(16)21(14)17/h1-11H,12H2,(H,24,25,26)

InChIKey

NVLCELHVDANZKF-UHFFFAOYSA-N

Compound name

12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenylmethyl hydrogen sulfate

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]+	387.06856	188.7
[M+Na]+	409.05050	198.5
[M-H]-	385.05400	192.9
[M+NH4]+	404.09510	205.2
[M+K]+	425.02444	193.1
[M+H-H2O]+	369.05854	179.7
[M+HCOO]-	431.05948	199.3
[M+CH3COO]-	445.07513	198.4
[M+Na-2H]-	407.03595	201.3
[M]+	386.06073	199.7
[M]-	386.06183	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.06856

188.7

[M+Na]+

409.05050

198.5

[M-H]-

385.05400

192.9

[M+NH4]+

404.09510

205.2

[M+K]+

425.02444

193.1

[M+H-H2O]+

369.05854

179.7

[M+HCOO]-

431.05948

199.3

[M+CH3COO]-

445.07513

198.4

[M+Na-2H]-

407.03595

201.3

[M]+

386.06073

199.7

[M]-

386.06183

199.7

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

Ns00117557

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe