CID 476837

22-[3-(1,5,9,13,18,22,26-heptazacyclotriacont-22-yl)propyl]-1,5,9,13,18,22,26-heptazacyclotriacontane

Structural Information

Molecular Formula
C49H110N14
SMILES
C1CCNCCCN(CCCNCCCCNCCCNCCCNCCCNC1)CCCN2CCCNCCCCNCCCNCCCNCCCNCCCCNCCC2
InChI
InChI=1S/C49H110N14/c1-5-24-54-40-15-44-62(45-16-41-55-25-6-2-21-51-29-10-33-59-37-13-36-58-32-9-28-50-20-1)48-19-49-63-46-17-42-56-26-7-3-22-52-30-11-34-60-38-14-39-61-35-12-31-53-23-4-8-27-57-43-18-47-63/h50-61H,1-49H2
InChIKey
QBRDRSIRBDLKBJ-UHFFFAOYSA-N
Compound name
22-[3-(1,5,9,13,18,22,26-heptazacyclotriacont-22-yl)propyl]-1,5,9,13,18,22,26-heptazacyclotriacontane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.9038 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.91108 277.7
[M+Na]+ 917.89302 276.8
[M-H]- 893.89652 253.7
[M+NH4]+ 912.93762 268.0
[M+K]+ 933.86696 254.6
[M+H-H2O]+ 877.90106 232.8
[M+HCOO]- 939.90200 268.8
[M+CH3COO]- 953.91765 271.2
[M+Na-2H]- 915.87847 260.9
[M]+ 894.90325 268.0
[M]- 894.90435 268.0
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.