CID 131752592

Sanguiin h3

Structural Information

Molecular Formula
C68H48O44
SMILES
C1C2C(C3C(C(O2)C(=O)OC4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)OC1C2C(C(C(O1)CO)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C68H48O44/c69-10-28-44(85)55-59(111-65(99)18-9-26(77)42(83)48(89)33(18)30-15(62(96)108-55)6-23(74)39(80)45(30)86)68(106-28)112-60(94)12-1-19(70)38(79)27(2-12)104-54-36-35(50(91)51(92)52(54)93)34-14(5-22(73)43(84)49(34)90)61(95)102-11-29-53(107-66(36)100)56-57(58(105-29)67(101)103-13-3-20(71)37(78)21(72)4-13)110-64(98)17-8-25(76)41(82)47(88)32(17)31-16(63(97)109-56)7-24(75)40(81)46(31)87/h1-9,28-29,44,53,55-59,68-93H,10-11H2
InChIKey
QGTWCCDWNSBQNG-UHFFFAOYSA-N
Compound name
(3,4,5-trihydroxyphenyl) 36-[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]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaene-20-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1568.1519 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1569.1592 341.8
[M+Na]+ 1591.1411 358.2
[M-H]- 1567.1446 352.0
[M+NH4]+ 1586.1857 349.0
[M+K]+ 1607.1151 337.3
[M+H-H2O]+ 1551.1492 341.0
[M+HCOO]- 1613.1501 348.1
[M+CH3COO]- 1627.1658 348.3
[M+Na-2H]- 1589.1266 366.6
[M]+ 1568.1514 359.6
[M]- 1568.1524 359.6
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.