CID 49768045

Dkb-2ghb

Structural Information

Molecular Formula
C28H55N11O12
SMILES
C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)NC(=O)[C@H](CCN=C(N)N)O)O)NC(=O)[C@H](CCN=C(N)N)O)N)N
InChI
InChI=1S/C28H55N11O12/c29-8-10-1-2-11(30)25(48-10)50-21-12(31)7-13(38-23(46)14(41)3-5-36-27(32)33)22(20(21)45)51-26-19(44)17(18(43)16(9-40)49-26)39-24(47)15(42)4-6-37-28(34)35/h10-22,25-26,40-45H,1-9,29-31H2,(H,38,46)(H,39,47)(H4,32,33,36)(H4,34,35,37)/t10-,11+,12-,13+,14-,15-,16+,17-,18+,19+,20-,21+,22-,25+,26+/m0/s1
InChIKey
JQYFJJBHVBFVIY-OKHZVTBOSA-N
Compound name
(2S)-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-[[(2S)-4-(diaminomethylideneamino)-2-hydroxybutanoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.40314 Da
Monoisotopic Mass

-8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.41042 255.5
[M+Na]+ 760.39236 249.3
[M-H]- 736.39586 251.5
[M+NH4]+ 755.43696 254.9
[M+K]+ 776.36630 260.9
[M+H-H2O]+ 720.40040 241.5
[M+HCOO]- 782.40134 255.5
[M+CH3COO]- 796.41699 258.6
[M+Na-2H]- 758.37781 300.1
[M]+ 737.40259 271.1
[M]- 737.40369 271.1
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.