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]+ 589.37348 241.6
[M+Na]+ 611.35542 238.7
[M-H]- 587.35892 242.8
[M+NH4]+ 606.40002 248.9
[M+K]+ 627.32936 238.2
[M+H-H2O]+ 571.36346 236.2
[M+HCOO]- 633.36440 236.0
[M+CH3COO]- 647.38005 259.3
[M+Na-2H]- 609.34087 231.1
[M]+ 588.36565 237.4
[M]- 588.36675 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.