PubChemLite - Phenesterin (C39H59Cl2NO2)

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)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C

InChI

InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1

InChIKey

SPJCRMJCFSJKDE-ZWBUGVOYSA-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] 2-[4-[bis(2-chloroethyl)amino]phenyl]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]+	644.39958	260.0
[M+Na]+	666.38152	268.2
[M+NH4]+	661.42612	270.3
[M+K]+	682.35546	255.6
[M-H]-	642.38502	264.7
[M+Na-2H]-	664.36697	261.2
[M]+	643.39175	263.3
[M]-	643.39285	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.39958

260.0

[M+Na]+

666.38152

268.2

[M+NH4]+

661.42612

270.3

[M+K]+

682.35546

255.6

[M-H]-

642.38502

264.7

[M+Na-2H]-

664.36697

261.2

[M]+

643.39175

263.3

[M]-

643.39285

263.3

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

Phenesterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe