CID 163161815

Methyl (e,4r)-4-[(8r,9s,10r,12s,13r,14s,17r)-12-acetyloxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate

Structural Information

Molecular Formula
C27H36O5
SMILES
C[C@H](/C=C/C(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)OC(=O)C)C
InChI
InChI=1S/C27H36O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(29)12-13-26(18,3)23(20)15-24(27(21,22)4)32-17(2)28/h6,11-14,16,20-24H,7-10,15H2,1-5H3/b11-6+/t16-,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKey
RGRQNEBYOCTLBK-KXBOCJMSSA-N
Compound name
methyl (E,4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.2563 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.26358 208.3
[M+Na]+ 463.24552 211.9
[M-H]- 439.24902 211.9
[M+NH4]+ 458.29012 226.1
[M+K]+ 479.21946 207.5
[M+H-H2O]+ 423.25356 202.3
[M+HCOO]- 485.25450 215.9
[M+CH3COO]- 499.27015 233.2
[M+Na-2H]- 461.23097 203.8
[M]+ 440.25575 207.4
[M]- 440.25685 207.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.