CID 151071

Motexafin

Structural Information

Molecular Formula
C48H67N5O10
SMILES
CCC1=C(C2=NC1=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=C2)N5)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC
InChI
InChI=1S/C48H67N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h27-32,52,54-55H,7-26H2,1-6H3
InChIKey
JFOHFDSMPQIOES-UHFFFAOYSA-N
Compound name
3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

140
References

11566
Patents

873.4888 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.49608 300.6
[M+Na]+ 896.47802 311.1
[M-H]- 872.48152 294.3
[M+NH4]+ 891.52262 301.2
[M+K]+ 912.45196 295.3
[M+H-H2O]+ 856.48606 294.6
[M+HCOO]- 918.48700 301.5
[M+CH3COO]- 932.50265 296.0
[M+Na-2H]- 894.46347 289.5
[M]+ 873.48825 312.7
[M]- 873.48935 312.7
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