CID 129908161

Jinfushanencins e

Structural Information

Molecular Formula
C31H50O6
SMILES
C[C@@]12C[C@H](C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C/C=C/C(C)(C)OC)O)O
InChI
InChI=1S/C31H50O6/c1-26(2,37-9)13-10-14-30(7,36)24-21(33)16-28(5)22-12-11-18-19(15-20(32)25(35)27(18,3)4)31(22,8)23(34)17-29(24,28)6/h10-11,13,19-22,24-25,32-33,35-36H,12,14-17H2,1-9H3/b13-10+/t19-,20+,21-,22+,24?,25-,28+,29-,30+,31+/m1/s1
InChIKey
DKVGUCIVFXIGCQ-NEODDNMZSA-N
Compound name
(2S,3S,8S,9R,10R,13R,14S,16R)-2,3,16-trihydroxy-17-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.3607 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.36798 225.8
[M+Na]+ 541.34992 230.6
[M-H]- 517.35342 224.2
[M+NH4]+ 536.39452 242.7
[M+K]+ 557.32386 225.8
[M+H-H2O]+ 501.35796 224.3
[M+HCOO]- 563.35890 223.9
[M+CH3COO]- 577.37455 243.3
[M+Na-2H]- 539.33537 226.8
[M]+ 518.36015 225.0
[M]- 518.36125 225.0
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.