CID 75905628

Hikizimycin

Structural Information

Molecular Formula
C21H37N5O14
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)[C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)O)O
InChI
InChI=1S/C21H37N5O14/c22-7-1-2-26(21(37)25-7)19-16(36)12(32)9(24)17(39-19)18(15(35)14(34)10(30)5(29)3-27)40-20-13(33)8(23)11(31)6(4-28)38-20/h1-2,5-6,8-20,27-36H,3-4,23-24H2,(H2,22,25,37)/t5-,6-,8+,9+,10-,11-,12+,13-,14+,15+,16-,17+,18-,19-,20+/m1/s1
InChIKey
VQQSDVBOXQHCHU-SKPOXZENSA-N
Compound name
4-amino-1-[(2R,3R,4S,5S,6S)-5-amino-6-[(1R,2S,3S,4R,5R)-1-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6-pentahydroxyhexyl]-3,4-dihydroxyoxan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

225
Patents

583.2337 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.24098 229.6
[M+Na]+ 606.22292 227.7
[M-H]- 582.22642 223.0
[M+NH4]+ 601.26752 228.8
[M+K]+ 622.19686 228.0
[M+H-H2O]+ 566.23096 216.6
[M+HCOO]- 628.23190 230.5
[M+CH3COO]- 642.24755 234.6
[M+Na-2H]- 604.20837 254.7
[M]+ 583.23315 240.5
[M]- 583.23425 240.5
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