CID 9832154

Schembl13197338

Structural Information

Molecular Formula
C34H20O22
SMILES
C1C2C(C3=C(C(=O)O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2
InChIKey
JNSDMRUXOVAXNP-UHFFFAOYSA-N
Compound name
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

780.0446 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.05188 261.6
[M+Na]+ 803.03382 264.4
[M+NH4]+ 798.07842 263.6
[M+K]+ 819.00776 272.3
[M-H]- 779.03732 259.2
[M+Na-2H]- 801.01927 282.4
[M]+ 780.04405 262.0
[M]- 780.04515 262.0
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

patents stripe