CID 206294

D-glucitol, 1,6-dibenzoate 2,3,4,5-tetrakis((bis(1-aziridinyl)phosphinyl)carbamate)

Structural Information

Molecular Formula
C40H54N12O16P4
SMILES
C1CN1P(=O)(NC(=O)O[C@H](COC(=O)C2=CC=CC=C2)[C@H]([C@@H]([C@H](COC(=O)C3=CC=CC=C3)OC(=O)NP(=O)(N4CC4)N5CC5)OC(=O)NP(=O)(N6CC6)N7CC7)OC(=O)NP(=O)(N8CC8)N9CC9)N1CC1
InChI
InChI=1S/C40H54N12O16P4/c53-35(29-7-3-1-4-8-29)63-27-31(65-37(55)41-69(59,45-11-12-45)46-13-14-46)33(67-39(57)43-71(61,49-19-20-49)50-21-22-50)34(68-40(58)44-72(62,51-23-24-51)52-25-26-52)32(28-64-36(54)30-9-5-2-6-10-30)66-38(56)42-70(60,47-15-16-47)48-17-18-48/h1-10,31-34H,11-28H2,(H,41,55,59)(H,42,56,60)(H,43,57,61)(H,44,58,62)/t31-,32+,33-,34-/m1/s1
InChIKey
GLNDGRVJJBGDER-KMKAFXEASA-N
Compound name
[(2R,3R,4R,5S)-6-benzoyloxy-2,3,4,5-tetrakis[bis(aziridin-1-yl)phosphorylcarbamoyloxy]hexyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1082.2731 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.2804 302.0
[M+Na]+ 1105.2623 303.2
[M-H]- 1081.2658 302.2
[M+NH4]+ 1100.3069 302.3
[M+K]+ 1121.2363 301.9
[M+H-H2O]+ 1065.2704 300.1
[M+HCOO]- 1127.2713 302.5
[M+CH3COO]- 1141.2870 302.8
[M+Na-2H]- 1103.2478 303.3
[M]+ 1082.2726 302.6
[M]- 1082.2736 302.6
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.