CID 135511056

Heptahydroxy[?]heptone

Structural Information

Molecular Formula
C46H28N2O22
SMILES
C1[C@@H]2[C@@H]3[C@H]4[C@H]([C@@H](O2)OC(=O)C5=CC(=C(C(=C5)OC(=O)C6CC(=O)OC7=C([C@H]6C(=O)O4)C(=CC(=C7O)O)C(=O)O1)O)O)OC(=O)C8=CC(=C(C=C8C9=C(C1=NC2=CC=CC=C2N=C1C=C9C(=O)O3)O)O)O
InChI
InChI=1S/C46H28N2O22/c49-22-8-14-15(9-23(22)50)42(59)69-39-38-36(67-44(61)16-7-21-32(35(56)29(14)16)48-20-4-2-1-3-19(20)47-21)27-12-63-41(58)17-10-25(52)34(55)37-30(17)31(45(62)68-38)18(11-28(53)66-37)43(60)64-26-6-13(5-24(51)33(26)54)40(57)70-46(39)65-27/h1-10,18,27,31,36,38-39,46,49-52,54-56H,11-12H2/t18?,27-,31+,36-,38+,39-,46+/m1/s1
InChIKey
MUEGMHVCFNUMGT-KGGOZSBJSA-N
Compound name
(3S,6S,7R,32R,33R,35S)-12,13,17,40,41,50,51-heptahydroxy-5,8,31,34,36,43,48,54-octaoxa-19,26-diazaundecacyclo[31.19.3.138,42.02,49.03,45.06,32.07,35.010,15.016,29.018,27.020,25]hexapentaconta-1(52),2(49),10,12,14,16,18,20,22,24,26,28,38,40,42(56),50-hexadecaene-4,9,30,37,44,47,53-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

960.11334 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.12062 260.7
[M+Na]+ 983.10256 262.4
[M-H]- 959.10606 253.7
[M+NH4]+ 978.14716 259.7
[M+K]+ 999.07650 241.0
[M+H-H2O]+ 943.11060 253.7
[M+HCOO]- 1005.1115 261.1
[M+CH3COO]- 1019.1272 263.9
[M+Na-2H]- 981.08801 271.5
[M]+ 960.11279 275.6
[M]- 960.11389 275.6
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.