CID 100269

Bofumustine

Structural Information

Molecular Formula
C18H21ClN4O9
SMILES
CC1(O[C@@H]2[C@H](OC([C@@H]2O1)NC(=O)N(CCCl)N=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C18H21ClN4O9/c1-18(2)31-13-12(9-29-16(24)10-3-5-11(6-4-10)23(27)28)30-15(14(13)32-18)20-17(25)22(21-26)8-7-19/h3-6,12-15H,7-9H2,1-2H3,(H,20,25)/t12-,13-,14-,15?/m1/s1
InChIKey
YASNUXZKZNVXIS-CBNXCZCTSA-N
Compound name
[(3aR,6R,6aR)-4-[[2-chloroethyl(nitroso)carbamoyl]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

15
References

369
Patents

472.0997 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.10698 202.0
[M+Na]+ 495.08892 207.6
[M+NH4]+ 490.13352 206.1
[M+K]+ 511.06286 211.0
[M-H]- 471.09242 207.6
[M+Na-2H]- 493.07437 202.1
[M]+ 472.09915 204.0
[M]- 472.10025 204.0
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

patents stripe