CID 4503

Nitr-5

Structural Information

Molecular Formula
C31H31N3O15
SMILES
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C(C3=CC4=C(C=C3[N+](=O)[O-])OCO4)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C31H31N3O15/c1-17-2-4-20(32(12-27(35)36)13-28(37)38)23(8-17)46-6-7-47-24-9-18(3-5-21(24)33(14-29(39)40)15-30(41)42)31(43)19-10-25-26(49-16-48-25)11-22(19)34(44)45/h2-5,8-11,31,43H,6-7,12-16H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
SQBFKIHOMAMLEJ-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

48
Patents

685.17554 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.18282 249.9
[M+Na]+ 708.16476 254.4
[M+NH4]+ 703.20936 253.7
[M+K]+ 724.13870 253.4
[M-H]- 684.16826 247.8
[M+Na-2H]- 706.15021 271.4
[M]+ 685.17499 252.0
[M]- 685.17609 252.0
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