CID 12310596

31087-88-4

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

131
Patents

518.32434 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.33162 223.8
[M+Na]+ 541.31356 225.6
[M-H]- 517.31706 231.4
[M+NH4]+ 536.35816 237.6
[M+K]+ 557.28750 223.0
[M+H-H2O]+ 501.32160 217.7
[M+HCOO]- 563.32254 222.8
[M+CH3COO]- 577.33819 228.4
[M+Na-2H]- 539.29901 217.3
[M]+ 518.32379 218.0
[M]- 518.32489 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.