CID 131752594

Sanguiin h9

Structural Information

Molecular Formula
C54H42O36
SMILES
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C5=C4C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(C(C6O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C54H42O36/c55-15-1-10(2-16(56)29(15)61)47(76)89-53-43(75)41(73)45-23(86-53)9-83-50(79)13-6-19(59)33(65)36(68)26(13)27-28(52(81)88-45)46(39(71)38(70)37(27)69)84-21-4-11(3-17(57)30(21)62)48(77)90-54-42(74)40(72)44-22(85-54)8-82-49(78)12-5-18(58)31(63)34(66)24(12)25-14(51(80)87-44)7-20(60)32(64)35(25)67/h1-7,22-23,40-45,53-75H,8-9H2
InChIKey
XGOZWETVQMZWLO-UHFFFAOYSA-N
Compound name
[6-[2,3-dihydroxy-5-[(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),2,4,6,19,21-hexaen-13-yl)oxycarbonyl]phenoxy]-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

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1267.1529 328.8
[M+Na]+ 1289.1348 339.6
[M-H]- 1265.1383 334.8
[M+NH4]+ 1284.1794 333.7
[M+K]+ 1305.1088 323.3
[M+H-H2O]+ 1249.1429 325.3
[M+HCOO]- 1311.1438 333.2
[M+CH3COO]- 1325.1595 334.3
[M+Na-2H]- 1287.1203 353.8
[M]+ 1266.1451 344.7
[M]- 1266.1461 344.7
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.