CID 131752593

Sanguiin h8

Structural Information

Molecular Formula
C54H42O36
SMILES
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=C(C5=C(C(=C(C=C5C(=O)O1)O)O)O)C(=C(C(=C4OC6=CC(=CC(=C6O)O)C(=O)OC7C8C(C(C(O7)CO)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C54H42O36/c55-8-22-34(67)45-46(88-51(80)14-7-20(61)32(65)36(69)25(14)24-13(50(79)87-45)6-19(60)31(64)35(24)68)54(84-22)90-48(77)11-3-17(58)30(63)21(4-11)83-44-28-27(38(71)39(72)40(44)73)26-12(5-18(59)33(66)37(26)70)49(78)82-9-23-43(86-52(28)81)41(74)42(75)53(85-23)89-47(76)10-1-15(56)29(62)16(57)2-10/h1-7,22-23,34,41-43,45-46,53-75H,8-9H2
InChIKey
WUALHADVSUQRQJ-UHFFFAOYSA-N
Compound name
[6-[5-[[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1266.1456 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1267.1529 330.3
[M+Na]+ 1289.1348 341.1
[M-H]- 1265.1383 336.4
[M+NH4]+ 1284.1794 335.3
[M+K]+ 1305.1088 324.9
[M+H-H2O]+ 1249.1429 327.3
[M+HCOO]- 1311.1438 334.8
[M+CH3COO]- 1325.1595 335.9
[M+Na-2H]- 1287.1203 355.3
[M]+ 1266.1451 346.2
[M]- 1266.1461 346.2
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.