PubChemLite - Nsc686360 (C36H38O7)

Structural Information

Molecular Formula

SMILES

C1COCCOC2=C3CC4=C(C(=CC=C4)CC5=C(C(=CC=C5)CC6=CC=CC(=C6O)CC2=CC=C3)OCCOCCO1)O

InChI

InChI=1S/C36H38O7/c37-33-25-5-1-6-26(33)22-30-10-4-12-32-24-28-8-2-7-27(34(28)38)23-31-11-3-9-29(21-25)35(31)42-19-17-40-15-13-39-14-16-41-18-20-43-36(30)32/h1-12,37-38H,13-24H2

InChIKey

ZBNAVRAQMVHOKL-UHFFFAOYSA-N

Compound name

3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene-40,41-diol

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]+	583.26908	202.9
[M+Na]+	605.25102	189.9
[M-H]-	581.25452	185.8
[M+NH4]+	600.29562	199.6
[M+K]+	621.22496	197.3
[M+H-H2O]+	565.25906	197.2
[M+HCOO]-	627.26000	184.8
[M+CH3COO]-	641.27565	195.9
[M+Na-2H]-	603.23647	204.5
[M]+	582.26125	196.9
[M]-	582.26235	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.26908

202.9

[M+Na]+

605.25102

189.9

[M-H]-

581.25452

185.8

[M+NH4]+

600.29562

199.6

[M+K]+

621.22496

197.3

[M+H-H2O]+

565.25906

197.2

[M+HCOO]-

627.26000

184.8

[M+CH3COO]-

641.27565

195.9

[M+Na-2H]-

603.23647

204.5

[M]+

582.26125

196.9

[M]-

582.26235

196.9

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

Nsc686360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe