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]+ 593.36843 233.8
[M+Na]+ 615.35037 237.0
[M-H]- 591.35387 231.7
[M+NH4]+ 610.39497 247.2
[M+K]+ 631.32431 236.1
[M+H-H2O]+ 575.35841 234.1
[M+HCOO]- 637.35935 229.7
[M+CH3COO]- 651.37500 258.3
[M+Na-2H]- 613.33582 234.4
[M]+ 592.36060 236.9
[M]- 592.36170 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.