CID 393886

Nsc696846

Structural Information

Molecular Formula
C16H30N4O5
SMILES
C1CN(CCN2CCN(CCN1CCOCC2)CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H30N4O5/c21-15(22)13-19-5-1-17-2-6-20(14-16(23)24)8-4-18(3-7-19)10-12-25-11-9-17/h1-14H2,(H,21,22)(H,23,24)
InChIKey
QCPIANIXKSUROF-UHFFFAOYSA-N
Compound name
2-[15-(carboxymethyl)-4-oxa-1,7,10,15-tetrazabicyclo[5.5.5]heptadecan-10-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.22162 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22890 195.0
[M+Na]+ 381.21084 190.0
[M-H]- 357.21434 167.4
[M+NH4]+ 376.25544 198.5
[M+K]+ 397.18478 193.9
[M+H-H2O]+ 341.21888 196.3
[M+HCOO]- 403.21982 183.5
[M+CH3COO]- 417.23547 191.9
[M+Na-2H]- 379.19629 198.6
[M]+ 358.22107 189.5
[M]- 358.22217 189.5
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.