CID 387351

Nsc681104

Structural Information

Molecular Formula
C10H26N4O6P2
SMILES
C1CN(CCNCCN(CCN1)CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C10H26N4O6P2/c15-21(16,17)9-13-5-1-11-2-6-14(10-22(18,19)20)8-4-12-3-7-13/h11-12H,1-10H2,(H2,15,16,17)(H2,18,19,20)
InChIKey
IQJMUBVOUOHXRP-UHFFFAOYSA-N
Compound name
[7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

360.13275 Da
Monoisotopic Mass

-8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14003 187.6
[M+Na]+ 383.12197 186.7
[M-H]- 359.12547 172.4
[M+NH4]+ 378.16657 187.9
[M+K]+ 399.09591 185.1
[M+H-H2O]+ 343.13001 178.4
[M+HCOO]- 405.13095 198.3
[M+CH3COO]- 419.14660 192.8
[M+Na-2H]- 381.10742 183.5
[M]+ 360.13220 174.0
[M]- 360.13330 174.0
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