CID 174218

80584-91-4

Structural Information

Molecular Formula
C21H36N6O6
SMILES
C(CCC(=O)O)CCNC1=NC(=NC(=N1)NCCCCCC(=O)O)NCCCCCC(=O)O
InChI
InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)
InChIKey
BKKWPPMEXIXECW-UHFFFAOYSA-N
Compound name
6-[[4,6-bis(5-carboxypentylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

197
Patents

468.26962 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.27690 211.8
[M+Na]+ 491.25884 213.7
[M+NH4]+ 486.30344 209.9
[M+K]+ 507.23278 212.3
[M-H]- 467.26234 207.0
[M+Na-2H]- 489.24429 209.0
[M]+ 468.26907 209.4
[M]- 468.27017 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe