CID 482983

2-[3-(5-hydroxy-7-sulfo-naphthalen-2-yl)-ureido]-3-(1h-indol-3-yl)-propionic acid , methyl ester

Structural Information

Molecular Formula
C23H21N3O7S
SMILES
COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O
InChI
InChI=1S/C23H21N3O7S/c1-33-22(28)20(10-14-12-24-19-5-3-2-4-17(14)19)26-23(29)25-15-6-7-18-13(8-15)9-16(11-21(18)27)34(30,31)32/h2-9,11-12,20,24,27H,10H2,1H3,(H2,25,26,29)(H,30,31,32)
InChIKey
UMWSBWSVRDZUHI-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoylamino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.11002 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.11730 206.5
[M+Na]+ 506.09924 211.2
[M-H]- 482.10274 210.0
[M+NH4]+ 501.14384 213.5
[M+K]+ 522.07318 207.4
[M+H-H2O]+ 466.10728 199.4
[M+HCOO]- 528.10822 217.8
[M+CH3COO]- 542.12387 232.7
[M+Na-2H]- 504.08469 210.3
[M]+ 483.10947 210.8
[M]- 483.11057 210.8
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.