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 372.0
[M+Na]+ 1591.1411 376.8
[M+NH4]+ 1586.1857 376.0
[M+K]+ 1607.1151 373.6
[M-H]- 1567.1446 375.0
[M+Na-2H]- 1589.1266 393.7
[M]+ 1568.1514 376.1
[M]- 1568.1524 376.1
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.