CID 6483055

N,n'-bis-{6-[(2r,3s,4r,5r,6r)-5-amino-2-aminomethyl-6-((1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxy-cyclohexyloxy)-4-hydroxy-tetrahydro-pyran-3-yloxy]-hexyl}-succinamide

Structural Information

Molecular Formula
C40H80N10O14
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)OCCCCCCNC(=O)CCC(=O)NCCCCCCO[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)N)O[C@@H]4[C@H](C[C@H]([C@@H]([C@H]4O)O)N)N)CN)O)N)O)O)N
InChI
InChI=1S/C40H80N10O14/c41-17-23-37(31(55)27(47)39(61-23)63-35-21(45)15-19(43)29(53)33(35)57)59-13-7-3-1-5-11-49-25(51)9-10-26(52)50-12-6-2-4-8-14-60-38-24(18-42)62-40(28(48)32(38)56)64-36-22(46)16-20(44)30(54)34(36)58/h19-24,27-40,53-58H,1-18,41-48H2,(H,49,51)(H,50,52)/t19-,20-,21+,22+,23-,24-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
InChIKey
QKWANIGWEXCSQI-KJRBMRDSSA-N
Compound name
N,N'-bis[6-[(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl]oxyhexyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

924.5856 Da
Monoisotopic Mass

-9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.59288 281.6
[M+Na]+ 947.57482 277.9
[M-H]- 923.57832 275.8
[M+NH4]+ 942.61942 280.8
[M+K]+ 963.54876 287.7
[M+H-H2O]+ 907.58286 270.0
[M+HCOO]- 969.58380 281.0
[M+CH3COO]- 983.59945 283.6
[M+Na-2H]- 945.56027 326.2
[M]+ 924.58505 289.3
[M]- 924.58615 289.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.