CID 12310596

Refchem:1093265

Structural Information

Molecular Formula
C30H46O7
SMILES
C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O
InChI
InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26-,27-,28-,29+,30-/m0/s1
InChIKey
YBZZSZQZDODUAA-JCTRZUIWSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

149
Patents

518.32434 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.331616 223.8
[M+Na]+ 541.313558 225.6
[M-H]- 517.317064 231.4
[M+NH4]+ 536.358163 237.6
[M+K]+ 557.287498 223.0
[M+H-H2O]+ 501.321600 217.7
[M+HCOO]- 563.322541 222.8
[M+CH3COO]- 577.338191 228.4
[M+Na-2H]- 539.299006 217.3
[M]+ 518.32379142 218.0
[M]- 518.32488858 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.