CID 176514915

Namushen 2

Structural Information

Molecular Formula
C37H58O8
SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1[C@@]2(C)COC(=O)C(C)CC)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C
InChI
InChI=1S/C37H58O8/c1-7-9-10-11-12-13-14-15-16-17-30(39)45-36-20-26(5)37(43)28(31(36)34(36,6)23-44-33(41)24(3)8-2)19-27(22-38)21-35(42)29(37)18-25(4)32(35)40/h18-19,24,26,28-29,31,38,42-43H,7-17,20-23H2,1-6H3/t24?,26-,28+,29-,31-,34-,35-,36+,37-/m1/s1
InChIKey
LOICJPARXHCMMG-JOZPNZJSSA-N
Compound name
[(1R,2S,6R,10S,11R,12S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-12-(2-methylbutanoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.41315 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.42043 240.7
[M+Na]+ 653.40237 242.9
[M-H]- 629.40587 241.5
[M+NH4]+ 648.44697 247.9
[M+K]+ 669.37631 241.6
[M+H-H2O]+ 613.41041 240.0
[M+HCOO]- 675.41135 242.0
[M+CH3COO]- 689.42700 261.6
[M+Na-2H]- 651.38782 236.1
[M]+ 630.41260 249.7
[M]- 630.41370 249.7
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.