CID 393881

162148-48-3

Structural Information

Molecular Formula
C20H40N4O4
SMILES
CC(C)(C)OC(=O)CN1CCNCCN(CCNCC1)CC(=O)OC(C)(C)C
InChI
InChI=1S/C20H40N4O4/c1-19(2,3)27-17(25)15-23-11-7-21-9-13-24(14-10-22-8-12-23)16-18(26)28-20(4,5)6/h21-22H,7-16H2,1-6H3
InChIKey
OERWIIJOLSXGAQ-UHFFFAOYSA-N
Compound name
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

400.30496 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.31224 200.4
[M+Na]+ 423.29418 200.0
[M-H]- 399.29768 192.1
[M+NH4]+ 418.33878 201.8
[M+K]+ 439.26812 198.5
[M+H-H2O]+ 383.30222 195.0
[M+HCOO]- 445.30316 202.3
[M+CH3COO]- 459.31881 211.2
[M+Na-2H]- 421.27963 197.7
[M]+ 400.30441 192.4
[M]- 400.30551 192.4
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