CID 476551

[(2r,3s,4r,5r)-6-[dichloro(dioxo)[?]yl]-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-yl]methyl 2-bromoacetate

Structural Information

Molecular Formula
C29H22BrCl2N3O8
SMILES
CO[C@@H]1[C@H](OC([C@@H]([C@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)COC(=O)CBr
InChI
InChI=1S/C29H22BrCl2N3O8/c1-41-26-14(9-42-15(36)8-30)43-29(25(38)24(26)37)35-22-11(5-3-7-13(22)32)17-19-18(27(39)34-28(19)40)16-10-4-2-6-12(31)20(10)33-21(16)23(17)35/h2-7,14,24-26,29,33,37-38H,8-9H2,1H3,(H,34,39,40)/t14-,24-,25-,26-,29?/m1/s1
InChIKey
HQRSBVWRYYYMCB-JNRPZUDJSA-N
Compound name
[(2R,3S,4R,5R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.9967 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.00398 243.3
[M+Na]+ 711.98592 255.9
[M-H]- 687.98942 251.3
[M+NH4]+ 707.03052 251.1
[M+K]+ 727.95986 246.7
[M+H-H2O]+ 671.99396 244.9
[M+HCOO]- 733.99490 240.6
[M+CH3COO]- 748.01055 250.3
[M+Na-2H]- 709.97137 237.8
[M]+ 688.99615 270.8
[M]- 688.99725 270.8
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.