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 256.1
[M+Na]+ 647.21062 274.1
[M-H]- 623.21412 268.4
[M+NH4]+ 642.25522 274.9
[M+K]+ 663.18456 263.8
[M+H-H2O]+ 607.21866 254.8
[M+HCOO]- 669.21960 262.2
[M+CH3COO]- 683.23525 269.0
[M+Na-2H]- 645.19607 246.9
[M]+ 624.22085 249.9
[M]- 624.22195 249.9
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.