CID 176514896

Namushen 1

Structural Information

Molecular Formula
C35H54O8
SMILES
CCCCCCCCCC(=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/C35H54O8/c1-7-9-10-11-12-13-14-15-28(37)43-34-18-24(5)35(41)26(29(34)32(34,6)21-42-31(39)22(3)8-2)17-25(20-36)19-33(40)27(35)16-23(4)30(33)38/h16-17,22,24,26-27,29,36,40-41H,7-15,18-21H2,1-6H3/t22?,24-,26+,27-,29-,32-,33-,34+,35-/m1/s1
InChIKey
PDYYDOCXYCSYSM-KZBTUOOJSA-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] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.3819 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.38918 233.7
[M+Na]+ 625.37112 236.8
[M-H]- 601.37462 235.0
[M+NH4]+ 620.41572 242.0
[M+K]+ 641.34506 235.7
[M+H-H2O]+ 585.37916 233.2
[M+HCOO]- 647.38010 235.7
[M+CH3COO]- 661.39575 256.8
[M+Na-2H]- 623.35657 230.0
[M]+ 602.38135 242.3
[M]- 602.38245 242.3
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.