CID 371611

Sphaerophorin

Structural Information

Molecular Formula
C23H28O7
SMILES
CCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2C)OC)O)O)C(=O)O
InChI
InChI=1S/C23H28O7/c1-4-5-6-7-8-9-15-11-17(13-19(25)21(15)22(26)27)30-23(28)20-14(2)10-16(29-3)12-18(20)24/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)
InChIKey
LNAYIVMXSQCRRC-UHFFFAOYSA-N
Compound name
2-heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

416.1835 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19078 198.5
[M+Na]+ 439.17272 204.2
[M-H]- 415.17622 201.3
[M+NH4]+ 434.21732 207.1
[M+K]+ 455.14666 201.0
[M+H-H2O]+ 399.18076 190.2
[M+HCOO]- 461.18170 214.8
[M+CH3COO]- 475.19735 223.6
[M+Na-2H]- 437.15817 194.3
[M]+ 416.18295 204.9
[M]- 416.18405 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe