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
7
Annotation Hits

21311
References

94785
Patents

393.13834 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14562 198.4
[M+Na]+ 416.12756 209.5
[M-H]- 392.13106 210.0
[M+NH4]+ 411.17216 207.8
[M+K]+ 432.10150 201.0
[M+H-H2O]+ 376.13560 200.1
[M+HCOO]- 438.13654 191.3
[M+CH3COO]- 452.15219 226.8
[M+Na-2H]- 414.11301 192.0
[M]+ 393.13779 191.5
[M]- 393.13889 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