PubChemLite - 14914-99-9 (C36H54O2)

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(CCC(C4)OC(=O)CCC5=CC=CC=C5)C)C

InChI

InChI=1S/C36H54O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-13,15,25-26,29-33H,9-11,14,16-24H2,1-5H3/t26-,29?,30+,31-,32+,33+,35+,36-/m1/s1

InChIKey

KPNKAGLPVPTLGB-WPAWQYJCSA-N

Compound name

[(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] 3-phenylpropanoate

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]+	519.41963	240.2
[M+Na]+	541.40157	238.4
[M-H]-	517.40507	244.4
[M+NH4]+	536.44617	253.6
[M+K]+	557.37551	231.3
[M+H-H2O]+	501.40961	229.8
[M+HCOO]-	563.41055	243.2
[M+CH3COO]-	577.42620	250.8
[M+Na-2H]-	539.38702	230.5
[M]+	518.41180	234.7
[M]-	518.41290	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.41963

240.2

[M+Na]+

541.40157

238.4

[M-H]-

517.40507

244.4

[M+NH4]+

536.44617

253.6

[M+K]+

557.37551

231.3

[M+H-H2O]+

501.40961

229.8

[M+HCOO]-

563.41055

243.2

[M+CH3COO]-

577.42620

250.8

[M+Na-2H]-

539.38702

230.5

[M]+

518.41180

234.7

[M]-

518.41290

234.7

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

14914-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe