CID 49768043

Dkb-5ahb

Structural Information

Molecular Formula
C38H72N10O18
SMILES
C1C[C@H]([C@H](O[C@@H]1CNC(=O)[C@H](CCN)O)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)O)O)NC(=O)[C@H](CCN)O)NC(=O)[C@H](CCN)O)NC(=O)[C@H](CCN)O
InChI
InChI=1S/C38H72N10O18/c39-8-3-20(50)32(58)44-14-16-1-2-17(45-33(59)21(51)4-9-40)37(63-16)65-30-18(46-34(60)22(52)5-10-41)13-19(47-35(61)23(53)6-11-42)31(29(30)57)66-38-28(56)26(27(55)25(15-49)64-38)48-36(62)24(54)7-12-43/h16-31,37-38,49-57H,1-15,39-43H2,(H,44,58)(H,45,59)(H,46,60)(H,47,61)(H,48,62)/t16-,17+,18-,19+,20-,21-,22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,37+,38+/m0/s1
InChIKey
LZZFTPXLDPCRAP-QYTWHXAYSA-N
Compound name
(2S)-4-amino-N-[[(2S,5R,6R)-5-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-6-[(1R,2S,3S,4R,6S)-4,6-bis[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-4-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.5026 Da
Monoisotopic Mass

-10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.50988 290.5
[M+Na]+ 979.49182 280.9
[M-H]- 955.49532 290.0
[M+NH4]+ 974.53642 288.7
[M+K]+ 995.46576 290.9
[M+H-H2O]+ 939.49986 274.1
[M+HCOO]- 1001.5008 288.5
[M+CH3COO]- 1015.5165 290.6
[M+Na-2H]- 977.47727 335.0
[M]+ 956.50205 297.5
[M]- 956.50315 297.5
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.