CID 90043890

Cp-506

Structural Information

Molecular Formula
C19H29BrN4O8S2
SMILES
CCN1CCN(CC1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])S(=O)(=O)C)N(CCOS(=O)(=O)C)CCBr
InChI
InChI=1S/C19H29BrN4O8S2/c1-4-21-7-9-23(10-8-21)19(25)15-13-17(18(33(2,28)29)14-16(15)24(26)27)22(6-5-20)11-12-32-34(3,30)31/h13-14H,4-12H2,1-3H3
InChIKey
SKBYSCFKFJRHSZ-UHFFFAOYSA-N
Compound name
2-[N-(2-bromoethyl)-5-(4-ethylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitroanilino]ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

584.06104 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.06832 190.8
[M+Na]+ 607.05026 188.2
[M+NH4]+ 602.09486 189.5
[M+K]+ 623.02420 192.9
[M-H]- 583.05376 188.8
[M+Na-2H]- 605.03571 190.8
[M]+ 584.06049 188.9
[M]- 584.06159 188.9
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

patents stripe