CID 30443056

345612-68-2

Structural Information

Molecular Formula
C26H52N8O4
SMILES
CN(C)C(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)N(C)C)CC(=O)N(C)C)CC(=O)N(C)C
InChI
InChI=1S/C26H52N8O4/c1-27(2)23(35)19-31-11-9-12-33(21-25(37)29(5)6)17-18-34(22-26(38)30(7)8)14-10-13-32(16-15-31)20-24(36)28(3)4/h9-22H2,1-8H3
InChIKey
NHIYUNTZPHPSAA-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

540.41113 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.41841 228.3
[M+Na]+ 563.40035 224.8
[M-H]- 539.40385 228.9
[M+NH4]+ 558.44495 226.8
[M+K]+ 579.37429 228.4
[M+H-H2O]+ 523.40839 220.7
[M+HCOO]- 585.40933 238.7
[M+CH3COO]- 599.42498 265.7
[M+Na-2H]- 561.38580 219.5
[M]+ 540.41058 225.8
[M]- 540.41168 225.8
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