CID 85260329

Lucuminic acid

Structural Information

Molecular Formula
C19H26O12
SMILES
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C3=CC=CC=C3)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C19H26O12/c20-9-6-28-18(14(24)11(9)21)29-7-10-12(22)13(23)15(25)19(30-10)31-16(17(26)27)8-4-2-1-3-5-8/h1-5,9-16,18-25H,6-7H2,(H,26,27)
InChIKey
DUZCTLMSDUOYAW-UHFFFAOYSA-N
Compound name
2-phenyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

446.14243 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14971 197.2
[M+Na]+ 469.13165 197.4
[M-H]- 445.13515 198.2
[M+NH4]+ 464.17625 197.8
[M+K]+ 485.10559 199.6
[M+H-H2O]+ 429.13969 188.7
[M+HCOO]- 491.14063 200.1
[M+CH3COO]- 505.15628 220.5
[M+Na-2H]- 467.11710 192.7
[M]+ 446.14188 194.5
[M]- 446.14298 194.5
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

patents stripe