CID 3058173

74692-68-5

Structural Information

Molecular Formula
C26H29Cl3N4O8
SMILES
C1=CC(=CC=C1C2OC3[C@H](OC(C3O2)NC(=O)NCCCl)COC(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(CCCl)CCCl
InChI
InChI=1S/C26H29Cl3N4O8/c27-9-12-30-26(35)31-23-22-21(20(39-23)15-38-24(34)16-1-7-19(8-2-16)33(36)37)40-25(41-22)17-3-5-18(6-4-17)32(13-10-28)14-11-29/h1-8,20-23,25H,9-15H2,(H2,30,31,35)/t20-,21?,22?,23?,25?/m1/s1
InChIKey
AFZIKRZQDPXQFD-AXYUOHRYSA-N
Compound name
[(6R)-2-[4-[bis(2-chloroethyl)amino]phenyl]-4-(2-chloroethylcarbamoylamino)-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

630.1051 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.11238 255.2
[M+Na]+ 653.09432 253.9
[M-H]- 629.09782 264.9
[M+NH4]+ 648.13892 256.5
[M+K]+ 669.06826 250.0
[M+H-H2O]+ 613.10236 252.9
[M+HCOO]- 675.10330 259.0
[M+CH3COO]- 689.11895 259.1
[M+Na-2H]- 651.07977 252.2
[M]+ 630.10455 263.0
[M]- 630.10565 263.0
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.