CID 456557

Nikkomycin z

Structural Information

Molecular Formula
C20H25N5O10
SMILES
C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N
InChI
InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
InChIKey
WWJFFVUVFNBJTN-VHDFTHOZSA-N
Compound name
(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

226
References

2318
Patents

495.16016 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.16744 212.5
[M+Na]+ 518.14938 214.1
[M-H]- 494.15288 208.1
[M+NH4]+ 513.19398 213.1
[M+K]+ 534.12332 210.3
[M+H-H2O]+ 478.15742 194.8
[M+HCOO]- 540.15836 215.2
[M+CH3COO]- 554.17401 237.9
[M+Na-2H]- 516.13483 227.2
[M]+ 495.15961 231.1
[M]- 495.16071 231.1
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