PubChemLite - 33985-07-8 (C31H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OCC#C)C)C

InChI

InChI=1S/C31H48O3/c1-7-19-33-29(32)34-24-15-17-30(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)31(27,6)18-16-28(25)30/h1,11,21-22,24-28H,8-10,12-20H2,2-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

InChIKey

LLAMZFUXJMSJTD-GTPODGLVSA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-ynyl carbonate

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]+	469.36763	222.3
[M+Na]+	491.34957	227.7
[M-H]-	467.35307	223.4
[M+NH4]+	486.39417	237.3
[M+K]+	507.32351	214.9
[M+H-H2O]+	451.35761	210.3
[M+HCOO]-	513.35855	223.0
[M+CH3COO]-	527.37420	242.3
[M+Na-2H]-	489.33502	214.6
[M]+	468.35980	214.4
[M]-	468.36090	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.36763

222.3

[M+Na]+

491.34957

227.7

[M-H]-

467.35307

223.4

[M+NH4]+

486.39417

237.3

[M+K]+

507.32351

214.9

[M+H-H2O]+

451.35761

210.3

[M+HCOO]-

513.35855

223.0

[M+CH3COO]-

527.37420

242.3

[M+Na-2H]-

489.33502

214.6

[M]+

468.35980

214.4

[M]-

468.36090

214.4

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

33985-07-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe