CID 9919137

Gadofosveset

Structural Information

Molecular Formula
C33H44N3O14P
SMILES
C1CC(CCC1OP(=O)(O)OCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C33H44N3O14P/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
NZLPWFTXPYJYSS-UHFFFAOYSA-N
Compound name
2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

269
References

1653
Patents

737.2561 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.26338 257.7
[M+Na]+ 760.24532 261.9
[M+NH4]+ 755.28992 261.2
[M+K]+ 776.21926 257.7
[M-H]- 736.24882 255.0
[M+Na-2H]- 758.23077 277.0
[M]+ 737.25555 259.6
[M]- 737.25665 259.6
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

patents stripe