CID 25244126

3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate

Structural Information

Molecular Formula
C43H64O4
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+
InChIKey
KYBJQEICWVEWIL-TUUMQRACSA-N
Compound name
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxy-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

644.48047 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.48775 244.0
[M+Na]+ 667.46969 255.2
[M-H]- 643.47319 241.4
[M+NH4]+ 662.51429 253.9
[M+K]+ 683.44363 257.0
[M+H-H2O]+ 627.47773 246.8
[M+HCOO]- 689.47867 241.2
[M+CH3COO]- 703.49432 273.3
[M+Na-2H]- 665.45514 233.4
[M]+ 644.47992 241.9
[M]- 644.48102 241.9
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.