CID 393894

Nsc696854

Structural Information

Molecular Formula
C16H31N5O6
SMILES
C1CN(CCNCCN(CCN(CCN1)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H31N5O6/c22-14(23)11-19-5-1-17-3-7-20(12-15(24)25)9-10-21(13-16(26)27)8-4-18-2-6-19/h17-18H,1-13H2,(H,22,23)(H,24,25)(H,26,27)
InChIKey
OYWGOBQIISVBFJ-UHFFFAOYSA-N
Compound name
2-[7,10-bis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.22745 Da
Monoisotopic Mass

-8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.23473 191.8
[M+Na]+ 412.21667 190.5
[M-H]- 388.22017 179.5
[M+NH4]+ 407.26127 189.0
[M+K]+ 428.19061 187.8
[M+H-H2O]+ 372.22471 185.7
[M+HCOO]- 434.22565 190.6
[M+CH3COO]- 448.24130 201.3
[M+Na-2H]- 410.20212 185.5
[M]+ 389.22690 177.2
[M]- 389.22800 177.2
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.