CID 3058065

74427-68-2

Structural Information

Molecular Formula
C19H24Cl2N2O7
SMILES
CC1(OC2[C@H](OC(C2O1)N(CCCl)CCCl)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C19H24Cl2N2O7/c1-19(2)29-15-14(28-17(16(15)30-19)22(9-7-20)10-8-21)11-27-18(24)12-3-5-13(6-4-12)23(25)26/h3-6,14-17H,7-11H2,1-2H3/t14-,15?,16?,17?/m1/s1
InChIKey
FZOWCQNVTJJCRY-UKBSLWIUSA-N
Compound name
[(6R)-4-[bis(2-chloroethyl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.09607 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.10335 200.5
[M+Na]+ 485.08529 209.8
[M+NH4]+ 480.12989 207.1
[M+K]+ 501.05923 209.8
[M-H]- 461.08879 206.6
[M+Na-2H]- 483.07074 201.5
[M]+ 462.09552 203.9
[M]- 462.09662 203.9
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.