CID 497438

Formyl-(hexoxymethyl)-isopropyl-methoxy-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C27H42O5
SMILES
CCCCCCOCC12C[C@@H]3[C@@H]([C@H](C[C@H]3C4([C@]1(C(=CC2C4)C(C)C)C(=O)O)C=O)OC)C
InChI
InChI=1S/C27H42O5/c1-6-7-8-9-10-32-16-26-14-20-18(4)23(31-5)12-22(20)25(15-28)13-19(26)11-21(17(2)3)27(25,26)24(29)30/h11,15,17-20,22-23H,6-10,12-14,16H2,1-5H3,(H,29,30)/t18-,19?,20+,22+,23-,25?,26?,27-/m0/s1
InChIKey
IQGZNURUBAMXIV-RAGOLCPNSA-N
Compound name
(1R,4S,5S,6S,8R)-9-formyl-2-(hexoxymethyl)-6-methoxy-5-methyl-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

1
References

0
Patents

446.30322 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 213.2
[M+Na]+ 469.29244 217.9
[M-H]- 445.29594 215.4
[M+NH4]+ 464.33704 236.1
[M+K]+ 485.26638 212.5
[M+H-H2O]+ 429.30048 210.9
[M+HCOO]- 491.30142 223.5
[M+CH3COO]- 505.31707 234.1
[M+Na-2H]- 467.27789 208.3
[M]+ 446.30267 219.2
[M]- 446.30377 219.2
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.