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 227.2
[M+Na]+ 749.95192 216.2
[M+NH4]+ 744.99652 228.3
[M+K]+ 765.92586 221.3
[M-H]- 725.95542 226.0
[M+Na-2H]- 747.93737 222.1
[M]+ 726.96215 225.4
[M]- 726.96325 225.4
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.