CID 189811

2'-deoxymugineic acid

Structural Information

Molecular Formula
C12H20N2O7
SMILES
C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O
InChI
InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
InChIKey
CUZKLRTTYZOCSD-CIUDSAMLSA-N
Compound name
(2S)-1-[(3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]propyl]azetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

59
References

145
Patents

304.12704 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13432 176.2
[M+Na]+ 327.11626 174.8
[M-H]- 303.11976 171.4
[M+NH4]+ 322.16086 178.7
[M+K]+ 343.09020 178.1
[M+H-H2O]+ 287.12430 162.4
[M+HCOO]- 349.12524 186.4
[M+CH3COO]- 363.14089 202.4
[M+Na-2H]- 325.10171 170.4
[M]+ 304.12649 181.9
[M]- 304.12759 181.9
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.