CID 459889

179233-83-1

Structural Information

Molecular Formula
C29H42O7
SMILES
CCCO[C@@H]1[C@H](O[C@H]([C@@H]2[C@H]1O2)OC[C@]34C[C@@H]5[C@@H](CC[C@H]5[C@@]6([C@]3(C(=C[C@H]4C6)C(C)C)C(=O)O)C=O)C)C
InChI
InChI=1S/C29H42O7/c1-6-9-33-22-17(5)35-25(24-23(22)36-24)34-14-28-12-19-16(4)7-8-20(19)27(13-30)11-18(28)10-21(15(2)3)29(27,28)26(31)32/h10,13,15-20,22-25H,6-9,11-12,14H2,1-5H3,(H,31,32)/t16-,17-,18+,19-,20-,22-,23+,24+,25-,27+,28+,29+/m1/s1
InChIKey
ALFYRHAHUQXBPL-RASJWZKCSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[[(1S,2R,4R,5R,6S)-4-methyl-5-propoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxymethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

502.29306 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.30034 211.5
[M+Na]+ 525.28228 217.3
[M-H]- 501.28578 218.5
[M+NH4]+ 520.32688 225.2
[M+K]+ 541.25622 214.7
[M+H-H2O]+ 485.29032 211.3
[M+HCOO]- 547.29126 213.8
[M+CH3COO]- 561.30691 245.3
[M+Na-2H]- 523.26773 207.5
[M]+ 502.29251 220.7
[M]- 502.29361 220.7
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.