CID 171120392

Japonicumin b

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@]12CCC3[C@@](CCC[C@@]3(C1C[C@H]([C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)O)C)(C)CO
InChI
InChI=1S/C30H48O4/c1-26(2)23(34)9-13-30(6)24-18(14-20(33)25(26)30)16-27(3)12-8-21-28(4,17-31)10-7-11-29(21,5)22(27)15-19(24)32/h14,19,21-25,31-32,34H,7-13,15-17H2,1-6H3/t19-,21?,22?,23-,24-,25+,27+,28-,29+,30-/m1/s1
InChIKey
KPDBMXQLHBERQZ-NBIKVNKNSA-N
Compound name
(1S,6R,8R,11R,12S,13R,16R,20S)-8,13-dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.35526 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 215.5
[M+Na]+ 495.34448 220.2
[M-H]- 471.34798 217.0
[M+NH4]+ 490.38908 234.1
[M+K]+ 511.31842 214.6
[M+H-H2O]+ 455.35252 207.9
[M+HCOO]- 517.35346 213.1
[M+CH3COO]- 531.36911 219.6
[M+Na-2H]- 493.32993 214.1
[M]+ 472.35471 205.7
[M]- 472.35581 205.7
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.