PubChemLite - Nsc626677 (C25H40N2O4)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C(=O)OC2C3(C1(C(CC3=O)N4CCCCC4)O)C)CN5CCCCC5

InChI

InChI=1S/C25H40N2O4/c1-17-9-10-18-19(16-26-11-5-3-6-12-26)23(29)31-22(18)24(2)21(28)15-20(25(17,24)30)27-13-7-4-8-14-27/h17-20,22,30H,3-16H2,1-2H3

InChIKey

OHHTTZSMJOEEAZ-UHFFFAOYSA-N

Compound name

6a-hydroxy-6,9a-dimethyl-7-piperidin-1-yl-3-(piperidin-1-ylmethyl)-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-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]+	433.30608	209.1
[M+Na]+	455.28802	210.3
[M-H]-	431.29152	215.6
[M+NH4]+	450.33262	221.7
[M+K]+	471.26196	206.9
[M+H-H2O]+	415.29606	199.9
[M+HCOO]-	477.29700	212.0
[M+CH3COO]-	491.31265	213.8
[M+Na-2H]-	453.27347	200.9
[M]+	432.29825	197.1
[M]-	432.29935	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.30608

209.1

[M+Na]+

455.28802

210.3

[M-H]-

431.29152

215.6

[M+NH4]+

450.33262

221.7

[M+K]+

471.26196

206.9

[M+H-H2O]+

415.29606

199.9

[M+HCOO]-

477.29700

212.0

[M+CH3COO]-

491.31265

213.8

[M+Na-2H]-

453.27347

200.9

[M]+

432.29825

197.1

[M]-

432.29935

197.1

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

Nsc626677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe