PubChemLite - Nsc670155 (C31H52N2O)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC/C(=N\NC(=O)C)/C4(C)C)C)C

InChI

InChI=1S/C31H52N2O/c1-20(2)10-9-11-21(3)24-13-14-25-23-12-15-27-29(5,6)28(33-32-22(4)34)17-19-31(27,8)26(23)16-18-30(24,25)7/h15,20-21,23-26H,9-14,16-19H2,1-8H3,(H,32,34)/b33-28+

InChIKey

RCFQMFZAFWOVMT-PJJLUWSFSA-N

Compound name

N-[(E)-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]acetamide

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]+	469.41524	219.8
[M+Na]+	491.39718	220.6
[M-H]-	467.40068	223.1
[M+NH4]+	486.44178	238.6
[M+K]+	507.37112	215.0
[M+H-H2O]+	451.40522	212.8
[M+HCOO]-	513.40616	226.9
[M+CH3COO]-	527.42181	250.6
[M+Na-2H]-	489.38263	214.1
[M]+	468.40741	215.0
[M]-	468.40851	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.41524

219.8

[M+Na]+

491.39718

220.6

[M-H]-

467.40068

223.1

[M+NH4]+

486.44178

238.6

[M+K]+

507.37112

215.0

[M+H-H2O]+

451.40522

212.8

[M+HCOO]-

513.40616

226.9

[M+CH3COO]-

527.42181

250.6

[M+Na-2H]-

489.38263

214.1

[M]+

468.40741

215.0

[M]-

468.40851

215.0

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

Nsc670155

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe