PubChemLite - Nsc407042 (C31H52O2)

Structural Information

Molecular Formula

SMILES

CC1C(CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C

InChI

InChI=1S/C31H52O2/c1-20-22(33-21(2)32)18-24-28(20,6)11-10-23-29(24,7)15-17-31(9)25-19-26(3,4)12-13-27(25,5)14-16-30(23,31)8/h20,22-25H,10-19H2,1-9H3

InChIKey

RPJPDBGGGUIMLT-UHFFFAOYSA-N

Compound name

(3,3a,5b,7a,10,10,11b,13a-octamethyl-2,3,4,5,5a,6,7,8,9,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-2-yl) 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]+	457.40401	212.5
[M+Na]+	479.38595	217.9
[M-H]-	455.38945	215.9
[M+NH4]+	474.43055	238.1
[M+K]+	495.35989	211.1
[M+H-H2O]+	439.39399	203.6
[M+HCOO]-	501.39493	213.2
[M+CH3COO]-	515.41058	218.4
[M+Na-2H]-	477.37140	209.5
[M]+	456.39618	207.0
[M]-	456.39728	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.40401

212.5

[M+Na]+

479.38595

217.9

[M-H]-

455.38945

215.9

[M+NH4]+

474.43055

238.1

[M+K]+

495.35989

211.1

[M+H-H2O]+

439.39399

203.6

[M+HCOO]-

501.39493

213.2

[M+CH3COO]-

515.41058

218.4

[M+Na-2H]-

477.37140

209.5

[M]+

456.39618

207.0

[M]-

456.39728

207.0

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

Nsc407042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe