CID 476553

[(3r,4s,5s,6r)-2-(dioxo[?]yl)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-3-yl] 2-bromoacetate

Structural Information

Molecular Formula
C29H24BrN3O8
SMILES
CO[C@@H]1[C@H](OC([C@@H]([C@H]1O)OC(=O)CBr)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)NC5=O)CO
InChI
InChI=1S/C29H24BrN3O8/c1-39-25-16(11-34)40-29(26(24(25)36)41-17(35)10-30)33-15-9-5-3-7-13(15)19-21-20(27(37)32-28(21)38)18-12-6-2-4-8-14(12)31-22(18)23(19)33/h2-9,16,24-26,29,31,34,36H,10-11H2,1H3,(H,32,37,38)/t16-,24+,25-,26-,29?/m1/s1
InChIKey
XAXUMCRVNQGORJ-AATCUFKQSA-N
Compound name
[(3R,4S,5S,6R)-2-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.0747 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.08198 234.8
[M+Na]+ 644.06392 244.6
[M-H]- 620.06742 242.8
[M+NH4]+ 639.10852 242.9
[M+K]+ 660.03786 236.0
[M+H-H2O]+ 604.07196 235.3
[M+HCOO]- 666.07290 240.5
[M+CH3COO]- 680.08855 242.0
[M+Na-2H]- 642.04937 230.7
[M]+ 621.07415 258.2
[M]- 621.07525 258.2
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.