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 256.0
[M+Na]+ 805.04952 258.9
[M+NH4]+ 800.09412 258.1
[M+K]+ 821.02346 268.0
[M-H]- 781.05302 254.0
[M+Na-2H]- 803.03497 277.3
[M]+ 782.05975 256.5
[M]- 782.06085 256.5
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.