CID 157009991

Acutissimin b

Structural Information

Molecular Formula
C56H38O31
SMILES
C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3C4C5C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=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
InChI
InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23?,32-,48+,49?,50?,51?/m0/s1
InChIKey
IGVSILAHFPDUTO-BSBPBZKASA-N
Compound name
(46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1206.1396 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1207.1469 321.0
[M+Na]+ 1229.1288 327.0
[M+NH4]+ 1224.1734 325.1
[M+K]+ 1245.1028 332.4
[M-H]- 1205.1323 323.4
[M+Na-2H]- 1227.1143 340.5
[M]+ 1206.1391 324.5
[M]- 1206.1401 324.5
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.