CID 175427

Einecs 277-340-3

Structural Information

Molecular Formula
C22H28N6O10S
SMILES
CCOC(=O)OCCN(CCOC(=O)OCC)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=NC=C(S2)[N+](=O)[O-])OC
InChI
InChI=1S/C22H28N6O10S/c1-5-35-21(30)37-9-7-27(8-10-38-22(31)36-6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-20-23-13-19(39-20)28(32)33/h11-13H,5-10H2,1-4H3,(H,24,29)
InChIKey
ODIFKPQLBOSKKI-UHFFFAOYSA-N
Compound name
2-[5-acetamido-N-(2-ethoxycarbonyloxyethyl)-2-methoxy-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethyl ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

568.15875 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.16603 227.1
[M+Na]+ 591.14797 263.1
[M-H]- 567.15147 256.2
[M+NH4]+ 586.19257 261.2
[M+K]+ 607.12191 223.8
[M+H-H2O]+ 551.15601 219.7
[M+HCOO]- 613.15695 257.6
[M+CH3COO]- 627.17260 256.8
[M+Na-2H]- 589.13342 229.4
[M]+ 568.15820 238.6
[M]- 568.15930 238.6
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.