CID 11981273

Cinodine i

Structural Information

Molecular Formula
C37H59N13O13
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)/C=C/C(=O)NCCCNCCCCN)N=C(N)N)O)NC(=O)N[C@@H]3[C@@H]([C@H]([C@@H](CO3)O[C@H]4[C@H]5[C@H]([C@@H](CO4)O)NC(=O)N5C(=O)N)O)NC(=O)N
InChI
InChI=1S/C37H59N13O13/c1-17-23(29(54)26(45-33(39)40)31(61-17)62-19-8-5-18(6-9-19)7-10-22(52)44-14-4-13-43-12-3-2-11-38)47-36(57)49-30-25(46-34(41)55)28(53)21(16-59-30)63-32-27-24(20(51)15-60-32)48-37(58)50(27)35(42)56/h5-10,17,20-21,23-32,43,51,53-54H,2-4,11-16,38H2,1H3,(H2,42,56)(H,44,52)(H,48,58)(H4,39,40,45)(H3,41,46,55)(H2,47,49,57)/b10-7+/t17-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32+/m1/s1
InChIKey
DNVZVPOGAWMZMI-FWDCAGJFSA-N
Compound name
(3aR,4S,7S,7aR)-4-[(3R,4R,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[4-[(E)-3-[3-(4-aminobutylamino)propylamino]-3-oxoprop-1-enyl]phenoxy]-5-(diaminomethylideneamino)-4-hydroxy-2-methyloxan-3-yl]carbamoylamino]-5-(carbamoylamino)-4-hydroxyoxan-3-yl]oxy-7-hydroxy-2-oxo-1,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

893.43555 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.44283 284.2
[M+Na]+ 916.42477 277.8
[M-H]- 892.42827 278.8
[M+NH4]+ 911.46937 283.0
[M+K]+ 932.39871 290.1
[M+H-H2O]+ 876.43281 270.4
[M+HCOO]- 938.43375 282.9
[M+CH3COO]- 952.44940 285.2
[M+Na-2H]- 914.41022 321.3
[M]+ 893.43500 299.2
[M]- 893.43610 299.2
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