CID 163116311

Methyl (e,4r)-4-[(8r,9s,10r,12s,13r,14s,17r)-12-hydroxy-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
C25H34O4
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)O)C
InChI
InChI=1S/C25H34O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h5,10-13,15,18-22,27H,6-9,14H2,1-4H3/b10-5+/t15-,18+,19-,20+,21+,22+,24+,25-/m1/s1
InChIKey
ZQXYSKAJRACZSG-AGKUUDPNSA-N
Compound name
methyl (E,4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-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

398.2457 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.25298 199.3
[M+Na]+ 421.23492 203.7
[M-H]- 397.23842 202.0
[M+NH4]+ 416.27952 218.4
[M+K]+ 437.20886 198.0
[M+H-H2O]+ 381.24296 193.5
[M+HCOO]- 443.24390 206.9
[M+CH3COO]- 457.25955 223.5
[M+Na-2H]- 419.22037 196.1
[M]+ 398.24515 195.9
[M]- 398.24625 195.9
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.