40536-30-9 (C25H30N2O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2COC3(O2)C4=CC=CC=C4C=CC5=CC=CC=C35)CC(CO)O

InChI

InChI=1S/C25H30N2O4/c28-17-21(29)15-26-11-13-27(14-12-26)16-22-18-30-25(31-22)23-7-3-1-5-19(23)9-10-20-6-2-4-8-24(20)25/h1-10,21-22,28-29H,11-18H2

InChIKey

GUEAEPSUCSIHHH-UHFFFAOYSA-N

Compound name

3-[4-(spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethyl)piperazin-1-yl]propane-1,2-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]+	423.227826	201.5
[M+Na]+	445.209768	204.9
[M-H]-	421.213274	207.9
[M+NH4]+	440.254373	209.6
[M+K]+	461.183708	203.8
[M+H-H2O]+	405.217810	191.8
[M+HCOO]-	467.218751	208.7
[M+CH3COO]-	481.234401	207.6
[M+Na-2H]-	443.195216	201.9
[M]+	422.22000142	195.9
[M]-	422.22109858	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.227826

201.5

[M+Na]+

445.209768

204.9

[M-H]-

421.213274

207.9

[M+NH4]+

440.254373

209.6

[M+K]+

461.183708

203.8

[M+H-H2O]+

405.217810

191.8

[M+HCOO]-

467.218751

208.7

[M+CH3COO]-

481.234401

207.6

[M+Na-2H]-

443.195216

201.9

[M]+

422.22000142

195.9

[M]-

422.22109858

195.9

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

40536-30-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe