CID 129908211

Jinfushanencins c

Structural Information

Molecular Formula
C33H52O9
SMILES
CC(=O)OC(C)(C)CCC(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4C3C[C@@H]([C@H](C4(C)C)O)O)OC)C)C)C)O)O
InChI
InChI=1S/C33H52O9/c1-17(34)42-28(2,3)12-11-23(37)33(9,40)25-21(36)15-30(6)26-22(41-10)14-18-19(13-20(35)27(39)29(18,4)5)32(26,8)24(38)16-31(25,30)7/h14,19-22,25-27,35-36,39-40H,11-13,15-16H2,1-10H3/t19?,20-,21+,22-,25?,26-,27+,30-,31+,32+,33-/m0/s1
InChIKey
YOTMROLXWOABAQ-XHCMYXOKSA-N
Compound name
[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,13R,14S,16R)-2,3,16-trihydroxy-7-methoxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.36115 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.368426 233.8
[M+Na]+ 615.350368 237.0
[M-H]- 591.353874 231.7
[M+NH4]+ 610.394973 247.2
[M+K]+ 631.324308 236.1
[M+H-H2O]+ 575.358410 234.1
[M+HCOO]- 637.359351 229.7
[M+CH3COO]- 651.375001 258.3
[M+Na-2H]- 613.335816 234.4
[M]+ 592.36060142 236.9
[M]- 592.36169858 236.9
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.