CID 14731325

Pterocarinin a

Structural Information

Molecular Formula
C46H36O30
SMILES
C1C(C(C(C(O1)(C2C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O
InChI
InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56)33(21)60/h1-5,17-18,25,30,37-40,47-64,70H,6-7H2
InChIKey
LXOYSAZBVCZIGP-UHFFFAOYSA-N
Compound name
[10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1068.1292 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.1365 308.6
[M+Na]+ 1091.1184 317.9
[M-H]- 1067.1219 310.5
[M+NH4]+ 1086.1630 312.2
[M+K]+ 1107.0924 301.9
[M+H-H2O]+ 1051.1265 303.3
[M+HCOO]- 1113.1274 312.3
[M+CH3COO]- 1127.1431 314.2
[M+Na-2H]- 1089.1039 331.7
[M]+ 1068.1287 322.9
[M]- 1068.1297 322.9
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

No patent data available for this compound.