CID 131752596

Granatin a

Structural Information

Molecular Formula
C34H24O22
SMILES
C1C2C3C(C(C(O2)C(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)C7(C(C6C8=C(O7)C(=C(C=C8C(=O)O3)O)O)(O)O)O)O
InChI
InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2
InChIKey
BEAQEKRAXFQCBO-UHFFFAOYSA-N
Compound name
6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.12,19.127,31.04,9.010,15.023,28.029,34]nonatriaconta-4,6,8,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

170
Patents

784.0759 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.08318 257.4
[M+Na]+ 807.06512 258.8
[M+NH4]+ 802.10972 258.5
[M+K]+ 823.03906 268.8
[M-H]- 783.06862 254.0
[M+Na-2H]- 805.05057 275.9
[M]+ 784.07535 256.9
[M]- 784.07645 256.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe