CID 92556

Tetraacetylglucosamine mustard

Structural Information

Molecular Formula
C18H27Cl2NO9
SMILES
CC(=O)OCC1[C@H](C([C@H](C(O1)OC(=O)C)N(CCCl)CCCl)OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H27Cl2NO9/c1-10(22)26-9-14-16(27-11(2)23)17(28-12(3)24)15(18(30-14)29-13(4)25)21(7-5-19)8-6-20/h14-18H,5-9H2,1-4H3/t14?,15-,16-,17?,18?/m1/s1
InChIKey
IBVNNVNKILNDQJ-NRXNZLANSA-N
Compound name
[(3S,5R)-3,4,6-triacetyloxy-5-[bis(2-chloroethyl)amino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.1063 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.11358 196.6
[M+Na]+ 494.09552 201.0
[M-H]- 470.09902 201.3
[M+NH4]+ 489.14012 205.7
[M+K]+ 510.06946 202.0
[M+H-H2O]+ 454.10356 192.1
[M+HCOO]- 516.10450 204.6
[M+CH3COO]- 530.12015 236.8
[M+Na-2H]- 492.08097 191.9
[M]+ 471.10575 209.5
[M]- 471.10685 209.5
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.