CID 5319194

Lithospermic acid

Structural Information

Molecular Formula
C27H22O12
SMILES
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C\C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O
InChI
InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4-
InChIKey
UJZQBMQZMKFSRV-YWEYNIOJSA-N
Compound name
4-[(Z)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

64
References

603
Patents

538.11115 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.11843 221.1
[M+Na]+ 561.10037 228.2
[M+NH4]+ 556.14497 220.4
[M+K]+ 577.07431 230.9
[M-H]- 537.10387 220.5
[M+Na-2H]- 559.08582 219.0
[M]+ 538.11060 221.0
[M]- 538.11170 221.0
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.