CID 16223406

Gadopiclenol

Structural Information

Molecular Formula
C35H57N7O15
SMILES
C1CN(CC2=NC(=CC=C2)CN(CCN1C(CCC(=O)NCC(CO)O)C(=O)O)C(CCC(=O)NCC(CO)O)C(=O)O)C(CCC(=O)NCC(CO)O)C(=O)O
InChI
InChI=1S/C35H57N7O15/c43-19-24(46)14-36-30(49)7-4-27(33(52)53)40-10-12-41(28(34(54)55)5-8-31(50)37-15-25(47)20-44)17-22-2-1-3-23(39-22)18-42(13-11-40)29(35(56)57)6-9-32(51)38-16-26(48)21-45/h1-3,24-29,43-48H,4-21H2,(H,36,49)(H,37,50)(H,38,51)(H,52,53)(H,54,55)(H,56,57)
InChIKey
USCQNXNOZKZIPC-UHFFFAOYSA-N
Compound name
2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

16
References

96
Patents

815.39124 Da
Monoisotopic Mass

-12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.39852 276.0
[M+Na]+ 838.38046 271.2
[M-H]- 814.38396 270.2
[M+NH4]+ 833.42506 272.7
[M+K]+ 854.35440 257.7
[M+H-H2O]+ 798.38850 246.9
[M+HCOO]- 860.38944 273.3
[M+CH3COO]- 874.40509 276.2
[M+Na-2H]- 836.36591 291.7
[M]+ 815.39069 290.4
[M]- 815.39179 290.4
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