CID 122275

Diazo-2

Structural Information

Molecular Formula
C25H26N4O11
SMILES
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)N(CC(=O)O)CC(=O)O)C(=O)C=[N+]=[N-]
InChI
InChI=1S/C25H26N4O11/c1-15-2-5-18(29(13-24(35)36)14-25(37)38)21(8-15)40-7-6-39-20-9-16(3-4-17(20)19(30)10-27-26)28(11-22(31)32)12-23(33)34/h2-5,8-10H,6-7,11-14H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKey
CZKKIYPWLBINSU-UHFFFAOYSA-N
Compound name
2-[3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2-diazoacetyl)anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

124
Patents

558.1598 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.16708 223.0
[M+Na]+ 581.14902 228.8
[M+NH4]+ 576.19362 218.7
[M+K]+ 597.12296 236.7
[M-H]- 557.15252 219.9
[M+Na-2H]- 579.13447 217.3
[M]+ 558.15925 225.2
[M]- 558.16035 225.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe