CID 73747

Einecs 216-249-5

Structural Information

Molecular Formula
C23H27N5O7
SMILES
CCC(=O)NC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C23H27N5O7/c1-4-23(31)24-22-15-20(27(11-13-34-16(2)29)12-14-35-17(3)30)9-10-21(22)26-25-18-5-7-19(8-6-18)28(32)33/h5-10,15H,4,11-14H2,1-3H3,(H,24,31)
InChIKey
OHTHBMRATHPWLV-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[(4-nitrophenyl)diazenyl]-3-(propanoylamino)anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

485.19104 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.19832 214.1
[M+Na]+ 508.18026 214.1
[M-H]- 484.18376 223.3
[M+NH4]+ 503.22486 220.1
[M+K]+ 524.15420 211.0
[M+H-H2O]+ 468.18830 206.5
[M+HCOO]- 530.18924 241.9
[M+CH3COO]- 544.20489 248.2
[M+Na-2H]- 506.16571 216.3
[M]+ 485.19049 219.3
[M]- 485.19159 219.3
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.