CID 163111663

Methyl (2s,3r)-3-[(2r,3r)-3-[(1s)-1-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxiran-2-yl]-2-methylbutanoate

Structural Information

Molecular Formula
C29H42O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)[C@@H]5[C@H](O5)[C@H](C)[C@H](C)C(=O)OC
InChI
InChI=1S/C29H42O4/c1-16(17(2)27(31)32-6)25-26(33-25)18(3)22-9-10-23-21-8-7-19-15-20(30)11-13-28(19,4)24(21)12-14-29(22,23)5/h11,13,15-18,21-26H,7-10,12,14H2,1-6H3/t16-,17+,18+,21+,22-,23+,24+,25-,26-,28+,29-/m1/s1
InChIKey
NQJVHJHHCLOYRV-SDLCLIAISA-N
Compound name
methyl (2S,3R)-3-[(2R,3R)-3-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxiran-2-yl]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.30832 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.31560 209.9
[M+Na]+ 477.29754 213.5
[M-H]- 453.30104 217.1
[M+NH4]+ 472.34214 220.7
[M+K]+ 493.27148 211.2
[M+H-H2O]+ 437.30558 204.6
[M+HCOO]- 499.30652 213.6
[M+CH3COO]- 513.32217 239.9
[M+Na-2H]- 475.28299 204.0
[M]+ 454.30777 211.2
[M]- 454.30887 211.2
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.