CID 3049710

Brn 1415848

Structural Information

Molecular Formula
C29H26ClN3O9
SMILES
C1[C@H]([C@H]([C@H]([C@@H](O1)NC(=O)N(CCCl)N=O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H26ClN3O9/c30-16-17-33(32-38)29(37)31-25-24(42-28(36)21-14-8-3-9-15-21)23(41-27(35)20-12-6-2-7-13-20)22(18-39-25)40-26(34)19-10-4-1-5-11-19/h1-15,22-25H,16-18H2,(H,31,37)/t22-,23-,24-,25-/m1/s1
InChIKey
IPMTUTNLRLJNLO-ZGFBMJKBSA-N
Compound name
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.13574 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.14302 233.9
[M+Na]+ 618.12496 233.2
[M-H]- 594.12846 247.7
[M+NH4]+ 613.16956 234.1
[M+K]+ 634.09890 235.0
[M+H-H2O]+ 578.13300 221.4
[M+HCOO]- 640.13394 249.4
[M+CH3COO]- 654.14959 263.8
[M+Na-2H]- 616.11041 232.9
[M]+ 595.13519 240.3
[M]- 595.13629 240.3
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.