CID 393882

Nsc696843

Structural Information

Molecular Formula
C18H38N6O4
SMILES
C1CN(CCN(CCN(CCN1CCCN)CC(=O)O)CCCN)CC(=O)O
InChI
InChI=1S/C18H38N6O4/c19-3-1-5-21-7-11-23(15-17(25)26)13-9-22(6-2-4-20)10-14-24(12-8-21)16-18(27)28/h1-16,19-20H2,(H,25,26)(H,27,28)
InChIKey
WWXSZLHRQUYCHA-UHFFFAOYSA-N
Compound name
2-[4,10-bis(3-aminopropyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.29544 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.30272 198.8
[M+Na]+ 425.28466 198.3
[M-H]- 401.28816 189.9
[M+NH4]+ 420.32926 199.0
[M+K]+ 441.25860 195.6
[M+H-H2O]+ 385.29270 191.8
[M+HCOO]- 447.29364 205.4
[M+CH3COO]- 461.30929 219.4
[M+Na-2H]- 423.27011 192.6
[M]+ 402.29489 188.8
[M]- 402.29599 188.8
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.