CID 485863

Formyl-(heptoxymethyl)-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C27H42O4
SMILES
CCCCCCCOC[C@@]12CC3C(CCC3[C@@]4(C1(C(=CC2C4)C(C)C)C(=O)O)C=O)C
InChI
InChI=1S/C27H42O4/c1-5-6-7-8-9-12-31-17-26-15-21-19(4)10-11-22(21)25(16-28)14-20(26)13-23(18(2)3)27(25,26)24(29)30/h13,16,18-22H,5-12,14-15,17H2,1-4H3,(H,29,30)/t19?,20?,21?,22?,25-,26+,27?/m0/s1
InChIKey
OBTKWYMDDLEBMJ-FWYAUPOHSA-N
Compound name
(2R,9S)-9-formyl-2-(heptoxymethyl)-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

430.30832 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 212.7
[M+Na]+ 453.29754 216.8
[M-H]- 429.30104 214.6
[M+NH4]+ 448.34214 236.0
[M+K]+ 469.27148 210.6
[M+H-H2O]+ 413.30558 209.6
[M+HCOO]- 475.30652 222.9
[M+CH3COO]- 489.32217 230.8
[M+Na-2H]- 451.28299 207.5
[M]+ 430.30777 216.7
[M]- 430.30887 216.7
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.