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 276.9
[M+Na]+ 803.03382 284.7
[M-H]- 779.03732 275.5
[M+NH4]+ 798.07842 279.6
[M+K]+ 819.00776 269.5
[M+H-H2O]+ 763.04186 268.7
[M+HCOO]- 825.04280 280.5
[M+CH3COO]- 839.05845 283.4
[M+Na-2H]- 801.01927 294.3
[M]+ 780.04405 294.1
[M]- 780.04515 294.1
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