CID 502282

Chembl1179074

Structural Information

Molecular Formula
C17H30N4O7
SMILES
CCCCCO[C@@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O
InChI
InChI=1S/C17H30N4O7/c1-3-4-5-6-27-14(11(24)8-22)15-13(20-9(2)23)10(21-17(18)19)7-12(28-15)16(25)26/h7,10-11,13-15,22,24H,3-6,8H2,1-2H3,(H,20,23)(H,25,26)(H4,18,19,21)/t10-,11+,13+,14+,15+/m0/s1
InChIKey
FFPBJGZMEYGLFK-PWRGDLIESA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-pentoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

402.21146 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21874 197.3
[M+Na]+ 425.20068 196.5
[M-H]- 401.20418 196.5
[M+NH4]+ 420.24528 203.1
[M+K]+ 441.17462 197.9
[M+H-H2O]+ 385.20872 188.5
[M+HCOO]- 447.20966 212.0
[M+CH3COO]- 461.22531 232.6
[M+Na-2H]- 423.18613 191.1
[M]+ 402.21091 194.8
[M]- 402.21201 194.8
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.