CID 105060

Indo 1

Structural Information

Molecular Formula
C32H31N3O12
SMILES
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=CC4=C(N3)C=C(C=C4)C(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKey
AMHAQOBUZCQMHN-UHFFFAOYSA-N
Compound name
2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

691
References

3229
Patents

649.1908 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.19808 246.2
[M+Na]+ 672.18002 251.6
[M+NH4]+ 667.22462 250.0
[M+K]+ 688.15396 248.5
[M-H]- 648.18352 244.2
[M+Na-2H]- 670.16547 263.1
[M]+ 649.19025 248.2
[M]- 649.19135 248.2
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