CID 6335502

Desoxypyridinolin

Structural Information

Molecular Formula
C18H29N4O7
SMILES
C1=C(C(=C(C=[N+]1CCCC[C@@H](C(=O)O)N)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/p+1/t12-,13-,14-/m0/s1
InChIKey
ZAHDXEIQWWLQQL-IHRRRGAJSA-O
Compound name
(2S)-2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxypyridin-1-ium-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1367
References

3390
Patents

413.2036 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.21088 193.1
[M+Na]+ 436.19282 195.8
[M+NH4]+ 431.23742 192.9
[M+K]+ 452.16676 199.1
[M-H]- 412.19632 189.7
[M+Na-2H]- 434.17827 189.4
[M]+ 413.20305 191.5
[M]- 413.20415 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.