CID 86573098

3-[[(1r)-1,5-dimethyl-3-oxo-hex-4-enyl]-[1-(hydroxymethyl)vinyl]-dimethyl-[?]yl]propanoic acid

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)CO)C)C
InChI
InChI=1S/C30H46O4/c1-19(2)15-22(32)16-20(3)23-9-11-28(6)25-8-7-24(21(4)17-31)29(12-10-26(33)34)18-30(25,29)14-13-27(23,28)5/h15,20,23-25,31H,4,7-14,16-18H2,1-3,5-6H3,(H,33,34)/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChIKey
DKOVFLJSGQMIEP-ZWURIJHMSA-N
Compound name
3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3396 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 214.2
[M+Na]+ 493.32882 216.7
[M-H]- 469.33232 215.3
[M+NH4]+ 488.37342 227.6
[M+K]+ 509.30276 212.5
[M+H-H2O]+ 453.33686 212.9
[M+HCOO]- 515.33780 214.8
[M+CH3COO]- 529.35345 237.8
[M+Na-2H]- 491.31427 208.4
[M]+ 470.33905 214.7
[M]- 470.34015 214.7
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.