CID 57054

Fura-2

Structural Information

Molecular Formula
C29H27N3O14
SMILES
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C29H27N3O14/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
YFHXZQPUBCBNIP-UHFFFAOYSA-N
Compound name
2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6090
References

19375
Patents

641.1493 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.15658 245.4
[M+Na]+ 664.13852 250.6
[M+NH4]+ 659.18312 248.8
[M+K]+ 680.11246 248.7
[M-H]- 640.14202 243.0
[M+Na-2H]- 662.12397 259.8
[M]+ 641.14875 247.1
[M]- 641.14985 247.1
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