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
3
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]+ 303.118676 173.7
[M+Na]+ 325.100618 173.0
[M-H]- 301.104124 170.3
[M+NH4]+ 320.145223 176.9
[M+K]+ 341.074558 176.4
[M+H-H2O]+ 285.108660 160.0
[M+HCOO]- 347.109601 185.6
[M+CH3COO]- 361.125251 203.7
[M+Na-2H]- 323.086066 168.6
[M]+ 302.11085142 180.6
[M]- 302.11194858 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