CID 3053

Pentetic acid

Structural Information

Molecular Formula
C14H23N3O10
SMILES
C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKey
QPCDCPDFJACHGM-UHFFFAOYSA-N
Compound name
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

21350
References

109642
Patents

393.13834 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.145616 198.4
[M+Na]+ 416.127558 209.5
[M-H]- 392.131064 210.0
[M+NH4]+ 411.172163 207.8
[M+K]+ 432.101498 201.0
[M+H-H2O]+ 376.135600 200.1
[M+HCOO]- 438.136541 191.3
[M+CH3COO]- 452.152191 226.8
[M+Na-2H]- 414.113006 192.0
[M]+ 393.13779142 191.5
[M]- 393.13888858 191.5
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