CID 169488

24,25,26-tribromopyranodine

Structural Information

Molecular Formula
C25H32Br3NO9
SMILES
CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=C(C(=C(N6)Br)Br)Br)(C(C)C)O)C)O)C)O
InChI
InChI=1S/C25H32Br3NO9/c1-9(2)22(34)17(37-16(31)13-11(26)12(27)15(28)29-13)23(35)18(4)8-21(33)19(22,5)25(23,36)24(38-21)14(30)10(3)6-7-20(18,24)32/h9-10,14,17,29-30,32-36H,6-8H2,1-5H3
InChIKey
BQSPTYKMBASMDW-UHFFFAOYSA-N
Compound name
(2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) 3,4,5-tribromo-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.9627 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.96998 274.6
[M+Na]+ 749.95192 276.7
[M-H]- 725.95542 274.6
[M+NH4]+ 744.99652 275.5
[M+K]+ 765.92586 276.9
[M+H-H2O]+ 709.95996 270.0
[M+HCOO]- 771.96090 276.4
[M+CH3COO]- 785.97655 278.3
[M+Na-2H]- 747.93737 276.5
[M]+ 726.96215 275.2
[M]- 726.96325 275.2
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.