CID 11954188

3''-deamino-3''-oxonicotianamine

Structural Information

Molecular Formula
C12H18N2O7
SMILES
C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCCC(=O)C(=O)O
InChI
InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1
InChIKey
PSBHIGYNXQIUQY-YUMQZZPRSA-N
Compound name
(2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

302.1114 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11868 173.7
[M+Na]+ 325.10062 173.0
[M-H]- 301.10412 170.3
[M+NH4]+ 320.14522 176.9
[M+K]+ 341.07456 176.4
[M+H-H2O]+ 285.10866 160.0
[M+HCOO]- 347.10960 185.6
[M+CH3COO]- 361.12525 203.7
[M+Na-2H]- 323.08607 168.6
[M]+ 302.11085 180.6
[M]- 302.11195 180.6
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

patents stripe