CID 475270

1,2,3,7,12,13,14,15,16,17,24,25,26-tridecahydroxy-6a,7,8a,9,20a,20b-hexahydrodibenzo[f,h]dibenzo[6',7':8',9']oxecino[2',3':5,6]pyrano[3,4-b][1,4]dioxecine-5,10,19,22-tetrone

Structural Information

Molecular Formula
C34H24O21
SMILES
C1C2C(C3C(C(O2)O)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=C7C1=O)O)O)O)O)O)O
InChI
InChI=1S/C34H24O21/c35-10-5-15-28(53-31(48)7-2-12(37)21(41)25(45)17(7)16-6(10)1-11(36)20(40)24(16)44)29-30(34(51)52-15)55-33(50)9-4-14(39)23(43)27(47)19(9)18-8(32(49)54-29)3-13(38)22(42)26(18)46/h1-4,15,28-30,34,36-47,51H,5H2
InChIKey
UANTWFGBQWWMCO-UHFFFAOYSA-N
Compound name
7,8,9,12,13,14,20,27,28,29,32,33,34-tridecahydroxy-3,18,21,38-tetraoxaheptacyclo[20.16.0.02,19.05,10.011,16.025,30.031,36]octatriaconta-5,7,9,11,13,15,25,27,29,31,33,35-dodecaene-4,17,24,37-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.081 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.08828 278.1
[M+Na]+ 791.07022 284.7
[M-H]- 767.07372 274.5
[M+NH4]+ 786.11482 279.6
[M+K]+ 807.04416 270.5
[M+H-H2O]+ 751.07826 268.0
[M+HCOO]- 813.07920 280.6
[M+CH3COO]- 827.09485 283.5
[M+Na-2H]- 789.05567 295.5
[M]+ 768.08045 290.1
[M]- 768.08155 290.1
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

No patent data available for this compound.