CID 24848171

82457-22-5

Structural Information

Molecular Formula
C26H36N6O10S
SMILES
CC(C)COC(=O)OCCN(CCOC(=O)OCC(C)C)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=NC=C(S2)[N+](=O)[O-])OC
InChI
InChI=1S/C26H36N6O10S/c1-16(2)14-41-25(34)39-9-7-31(8-10-40-26(35)42-15-17(3)4)21-11-19(28-18(5)33)20(12-22(21)38-6)29-30-24-27-13-23(43-24)32(36)37/h11-13,16-17H,7-10,14-15H2,1-6H3,(H,28,33)
InChIKey
CTHVBSUTXMSEDM-UHFFFAOYSA-N
Compound name
2-[5-acetamido-2-methoxy-N-[2-(2-methylpropoxycarbonyloxy)ethyl]-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethyl 2-methylpropyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.2214 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.22868 242.5
[M+Na]+ 647.21062 247.7
[M+NH4]+ 642.25522 250.4
[M+K]+ 663.18456 253.9
[M-H]- 623.21412 239.5
[M+Na-2H]- 645.19607 235.4
[M]+ 624.22085 244.5
[M]- 624.22195 244.5
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.