CID 92131301

Punicalin

Structural Information

Molecular Formula
C34H22O22
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O
InChI
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1
InChIKey
IQHIEHIKNWLKFB-OBOTWMKHSA-N
Compound name
(10S,11R,12R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

0
Patents

782.0603 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.06758 259.6
[M+Na]+ 805.04952 266.0
[M-H]- 781.05302 257.6
[M+NH4]+ 800.09412 262.7
[M+K]+ 821.02346 258.5
[M+H-H2O]+ 765.05756 258.8
[M+HCOO]- 827.05850 264.1
[M+CH3COO]- 841.07415 267.3
[M+Na-2H]- 803.03497 279.6
[M]+ 782.05975 277.4
[M]- 782.06085 277.4
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

No patent data available for this compound.