CID 163119167

Methyl (2r,3s,5r,6s)-6-[(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]-2,3-dimethyl-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyheptanoate

Structural Information

Molecular Formula
C34H52O8
SMILES
C[C@@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)[C@@H](C)C(=O)OC
InChI
InChI=1S/C34H52O8/c1-18(19(2)31(39)40-6)15-28(42-32-30(38)29(37)27(36)17-41-32)20(3)24-9-10-25-23-8-7-21-16-22(35)11-13-33(21,4)26(23)12-14-34(24,25)5/h11,13,16,18-20,23-30,32,36-38H,7-10,12,14-15,17H2,1-6H3/t18-,19+,20-,23-,24+,25-,26-,27+,28+,29-,30+,32-,33-,34+/m0/s1
InChIKey
AXCMLXYYDWVHTE-MWPSNLHLSA-N
Compound name
methyl (2R,3S,5R,6S)-6-[(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]-2,3-dimethyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.3662 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.373476 241.6
[M+Na]+ 611.355418 238.7
[M-H]- 587.358924 242.8
[M+NH4]+ 606.400023 248.9
[M+K]+ 627.329358 238.2
[M+H-H2O]+ 571.363460 236.2
[M+HCOO]- 633.364401 236.0
[M+CH3COO]- 647.380051 259.3
[M+Na-2H]- 609.340866 231.1
[M]+ 588.36565142 237.4
[M]- 588.36674858 237.4
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.