CID 2249215

Cbdive_005092

Structural Information

Molecular Formula
C18H20N2O9S
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C18H20N2O9S/c21-16(22)9-19(10-17(23)24)7-8-20(11-18(25)26)14-5-6-15(30(27,28)29)13-4-2-1-3-12(13)14/h1-6H,7-11H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28,29)
InChIKey
HUCTWCMKDVBWMH-UHFFFAOYSA-N
Compound name
2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.08896 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09624 191.8
[M+Na]+ 463.07818 193.1
[M-H]- 439.08168 192.0
[M+NH4]+ 458.12278 198.8
[M+K]+ 479.05212 193.0
[M+H-H2O]+ 423.08622 184.3
[M+HCOO]- 485.08716 202.6
[M+CH3COO]- 499.10281 228.5
[M+Na-2H]- 461.06363 193.3
[M]+ 440.08841 197.1
[M]- 440.08951 197.1
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.