CID 135499567

3-[diethyl-(3-hydroxypropyl)-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-dimethyl-[?]yl]propan-1-ol; gadolinium(3+)

Structural Information

Molecular Formula
C49H69N5O10
SMILES
CCC1=C(C\2=NC1/C=C\3/C(=C(C(=N3)C=NC4=CC(=C(C=C4N=C/C=C\5/C(=C(/C(=C2)/N5)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C)CCCO)CC
InChI
InChI=1S/C49H69N5O10/c1-7-36-37(8-2)42-30-44-39(12-10-16-56)35(4)47(54-44)33-51-46-32-49(64-28-26-62-24-22-60-20-18-58-6)48(63-27-25-61-23-21-59-19-17-57-5)31-45(46)50-14-13-40-34(3)38(11-9-15-55)43(52-40)29-41(36)53-42/h13-14,29-33,42,52,55-56H,7-12,15-28H2,1-6H3/b40-13-,43-29-,44-30-,50-14?,51-33?
InChIKey
SCCYGJRBTFGIIO-GFZNMFMXSA-N
Compound name
3-[(1Z,7Z,22Z)-4,5-diethyl-9-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,24-dimethyl-13,20,26,27,28-pentazapentacyclo[21.2.1.13,6.18,11.014,19]octacosa-1,3(28),4,7,9,11(27),12,14,16,18,20,22,24-tridecaen-25-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

887.50446 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.51174 301.9
[M+Na]+ 910.49368 312.4
[M-H]- 886.49718 295.6
[M+NH4]+ 905.53828 302.5
[M+K]+ 926.46762 296.5
[M+H-H2O]+ 870.50172 296.4
[M+HCOO]- 932.50266 302.8
[M+CH3COO]- 946.51831 297.5
[M+Na-2H]- 908.47913 290.9
[M]+ 887.50391 314.1
[M]- 887.50501 314.1
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

No patent data available for this compound.