CID 5284622

Schembl691230

Structural Information

Molecular Formula
C27H49N7O17
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[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC)(C=O)O
InChI
InChI=1S/C27H49N7O17/c1-6-27(45,5-37)21(24(46-6)50-20-10(34-26(30)31)13(39)9(33-25(28)29)14(40)17(20)43)51-22-11(32-2)15(41)19(8(4-36)48-22)49-23-18(44)16(42)12(38)7(3-35)47-23/h5-24,32,35-36,38-45H,3-4H2,1-2H3,(H4,28,29,33)(H4,30,31,34)/t6-,7+,8-,9+,10-,11-,12+,13+,14-,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,27+/m0/s1
InChIKey
HQXKELRFXWJXNP-FJYWXVICSA-N
Compound name
2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-4-formyl-4-hydroxy-3-[(2S,3S,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

567
Patents

743.3185 Da
Monoisotopic Mass

-10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.32578 260.1
[M+Na]+ 766.30772 256.9
[M-H]- 742.31122 255.9
[M+NH4]+ 761.35232 259.9
[M+K]+ 782.28166 267.7
[M+H-H2O]+ 726.31576 252.2
[M+HCOO]- 788.31670 260.8
[M+CH3COO]- 802.33235 264.0
[M+Na-2H]- 764.29317 295.7
[M]+ 743.31795 265.1
[M]- 743.31905 265.1
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