CID 145944446

Chebi:146141

Structural Information

Molecular Formula
C30H50O6
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OC(CCO)O)O)C
InChI
InChI=1S/C30H50O6/c1-19(8-6-15-29(3,4)35)23-12-13-24-21(9-7-16-30(23,24)5)10-11-22-18-25(32)28(27(34)20(22)2)36-26(33)14-17-31/h10-11,19,23-28,31-35H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24+,25-,26?,27-,28-,30-/m1/s1
InChIKey
GZDPNQKGISMNTG-RCDUEGHXSA-N
Compound name
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(1,3-dihydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.36075 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.36803 228.4
[M+Na]+ 529.34997 226.3
[M-H]- 505.35347 225.8
[M+NH4]+ 524.39457 236.3
[M+K]+ 545.32391 220.6
[M+H-H2O]+ 489.35801 224.4
[M+HCOO]- 551.35895 227.8
[M+CH3COO]- 565.37460 237.2
[M+Na-2H]- 527.33542 218.1
[M]+ 506.36020 221.1
[M]- 506.36130 221.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.