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]+ 1223.1419 322.4
[M+Na]+ 1245.1238 328.7
[M+NH4]+ 1240.1684 326.6
[M+K]+ 1261.0978 333.6
[M-H]- 1221.1273 325.1
[M+Na-2H]- 1243.1093 341.6
[M]+ 1222.1341 326.0
[M]- 1222.1351 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.