CID 91617807

Streptoniazid

Structural Information

Molecular Formula
C27H44N10O12
SMILES
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=NNC(=O)C4=CC=NC=C4)O
InChI
InChI=1S/C27H44N10O12/c1-9-27(45,8-34-37-22(44)10-3-5-33-6-4-10)21(49-23-14(32-2)18(42)15(39)11(7-38)47-23)24(46-9)48-20-13(36-26(30)31)16(40)12(35-25(28)29)17(41)19(20)43/h3-6,8-9,11-21,23-24,32,38-43,45H,7H2,1-2H3,(H,37,44)(H4,28,29,35)(H4,30,31,36)/t9-,11-,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,23-,24-,27+/m0/s1
InChIKey
JCBKYEIGGFKWPQ-NXQQQLNESA-N
Compound name
N-[[(2S,3R,4R,5R)-5-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

700.314 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.32128 250.7
[M+Na]+ 723.30322 253.2
[M+NH4]+ 718.34782 254.4
[M+K]+ 739.27716 250.4
[M-H]- 699.30672 247.4
[M+Na-2H]- 721.28867 268.2
[M]+ 700.31345 252.8
[M]- 700.31455 252.8
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