CID 6440960

19396-03-3

Structural Information

Molecular Formula
C23H32N6O14
SMILES
C/C=C\1/CN([C@@H]1C(=O)O)C(=O)[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)CO)O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N
InChI
InChI=1S/C23H32N6O14/c1-2-7-3-28(12(7)21(38)39)19(37)11(26-18(36)10(24)13(32)9(31)6-42-22(25)40)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)27-23(29)41/h2,4,9-16,20,30-34H,3,5-6,24H2,1H3,(H2,25,40)(H,26,36)(H,38,39)(H,27,35,41)/b7-2-/t9-,10-,11-,12-,13+,14-,15+,16+,20+/m0/s1
InChIKey
PQAGMWMKVWTHJU-ATETYRDMSA-N
Compound name
(2S,3Z)-1-[(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

616.19763 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.20491 231.8
[M+Na]+ 639.18685 236.5
[M+NH4]+ 634.23145 235.6
[M+K]+ 655.16079 234.3
[M-H]- 615.19035 229.1
[M+Na-2H]- 637.17230 248.6
[M]+ 616.19708 233.7
[M]- 616.19818 233.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe