PubChemLite - Nsc71598 (C32H55NO2)

Structural Information

Molecular Formula

SMILES

CCCCCN(CCCCC)CC(=O)OCC1(CCCC2(C1CC=C3C2CCC(=C3)C(C)C)C)C

InChI

InChI=1S/C32H55NO2/c1-7-9-11-20-33(21-12-10-8-2)23-30(34)35-24-31(5)18-13-19-32(6)28-16-14-26(25(3)4)22-27(28)15-17-29(31)32/h15,22,25,28-29H,7-14,16-21,23-24H2,1-6H3

InChIKey

WMBWPJZWAYTXBH-UHFFFAOYSA-N

Compound name

(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl)methyl 2-(dipentylamino)acetate

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]+	486.43056	230.0
[M+Na]+	508.41250	228.4
[M-H]-	484.41600	232.0
[M+NH4]+	503.45710	243.3
[M+K]+	524.38644	224.3
[M+H-H2O]+	468.42054	221.0
[M+HCOO]-	530.42148	238.4
[M+CH3COO]-	544.43713	251.4
[M+Na-2H]-	506.39795	224.6
[M]+	485.42273	230.7
[M]-	485.42383	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.43056

230.0

[M+Na]+

508.41250

228.4

[M-H]-

484.41600

232.0

[M+NH4]+

503.45710

243.3

[M+K]+

524.38644

224.3

[M+H-H2O]+

468.42054

221.0

[M+HCOO]-

530.42148

238.4

[M+CH3COO]-

544.43713

251.4

[M+Na-2H]-

506.39795

224.6

[M]+

485.42273

230.7

[M]-

485.42383

230.7

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

Nsc71598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe