CID 131752693

7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-45-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-6-yl]-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,11,13,15,23,25,27(46),28(44),29,31,33(38),34,36-pentadecaene-4,17,22,39,43-pentone

Structural Information

Molecular Formula
C56H38O32
SMILES
C1C(C(OC2=C1C(=C(C(=C2)O)C3C4C5C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=C(C(=C(C(=C9)C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C56H38O32/c57-15-7-21-10(4-20(62)48(84-21)9-1-16(58)36(66)17(59)2-9)33(63)26(15)30-29-32-28(43(73)47(77)44(29)74)27-31-23(41(71)46(76)42(27)72)11-3-14(35(65)45(75)34(11)64)54(80)85-22-8-83-52(78)12-5-18(60)37(67)39(69)24(12)25-13(6-19(61)38(68)40(25)70)53(79)86-49(22)51(88-55(31)81)50(30)87-56(32)82/h1-3,5-7,20,22,30,48-51,57-77H,4,8H2
InChIKey
TVSNZNUKUFVIQS-UHFFFAOYSA-N
Compound name
7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-45-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,11,13,15,23,25,27(46),28(44),29,31,33(38),34,36-pentadecaene-4,17,22,39,43-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1222.1346 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1223.141876 306.5
[M+Na]+ 1245.123818 321.8
[M-H]- 1221.127324 309.4
[M+NH4]+ 1240.168423 312.1
[M+K]+ 1261.097758 301.4
[M+H-H2O]+ 1205.131860 304.0
[M+HCOO]- 1267.132801 312.2
[M+CH3COO]- 1281.148451 313.5
[M+Na-2H]- 1243.109266 325.3
[M]+ 1222.13405142 326.0
[M]- 1222.13514858 326.0
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.