CID 393888

Nsc696848

Structural Information

Molecular Formula
C18H34N4O6
SMILES
C1CN(CCN2CCN(CCN1CCOCCOCC2)CC(=O)O)CC(=O)O
InChI
InChI=1S/C18H34N4O6/c23-17(24)15-21-5-1-19-2-6-22(16-18(25)26)8-4-20(3-7-21)10-12-28-14-13-27-11-9-19/h1-16H2,(H,23,24)(H,25,26)
InChIKey
VVPVLLICKZIOEE-UHFFFAOYSA-N
Compound name
2-[18-(carboxymethyl)-4,7-dioxa-1,10,13,18-tetrazabicyclo[8.5.5]icosan-13-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.24783 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.25511 202.9
[M+Na]+ 425.23705 194.9
[M-H]- 401.24055 174.3
[M+NH4]+ 420.28165 203.8
[M+K]+ 441.21099 200.4
[M+H-H2O]+ 385.24509 203.7
[M+HCOO]- 447.24603 186.8
[M+CH3COO]- 461.26168 197.7
[M+Na-2H]- 423.22250 205.9
[M]+ 402.24728 197.2
[M]- 402.24838 197.2
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.