CID 14035445

Punicacortein a

Structural Information

Molecular Formula
C27H22O18
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC(CO)C(C2C3C(C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2
InChIKey
TXPZOUVETLGUPE-UHFFFAOYSA-N
Compound name
[1-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

133
Patents

634.0806 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.08788 248.9
[M+Na]+ 657.06982 253.3
[M-H]- 633.07332 245.1
[M+NH4]+ 652.11442 249.6
[M+K]+ 673.04376 240.3
[M+H-H2O]+ 617.07786 235.4
[M+HCOO]- 679.07880 251.3
[M+CH3COO]- 693.09445 254.9
[M+Na-2H]- 655.05527 263.7
[M]+ 634.08005 260.4
[M]- 634.08115 260.4
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