CID 266461

Phenesterin

Structural Information

Molecular Formula
C39H59Cl2NO2
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

compound 2d structure
4
Annotation Hits

5
References

32590
Patents

643.3923 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.39958 264.9
[M+Na]+ 666.38152 263.4
[M-H]- 642.38502 269.2
[M+NH4]+ 661.42612 275.3
[M+K]+ 682.35546 255.2
[M+H-H2O]+ 626.38956 255.8
[M+HCOO]- 688.39050 259.7
[M+CH3COO]- 702.40615 274.0
[M+Na-2H]- 664.36697 252.8
[M]+ 643.39175 265.8
[M]- 643.39285 265.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe