CID 493583

Chembl2369411

Structural Information

Molecular Formula
C27H54N8O10
SMILES
CCNC(=O)[C@H](CCCCN(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C27H54N8O10/c1-6-30-24(42)16(9-7-8-10-35(28)29)32-19(38)12-31-25(43)17(11-14(2)3)33-26(44)20(15(4)5)34-27(45)23(41)22(40)21(39)18(37)13-36/h14-18,20-23,36-37,39-41H,6-13,28-29H2,1-5H3,(H,30,42)(H,31,43)(H,32,38)(H,33,44)(H,34,45)/t16-,17-,18+,20-,21+,22-,23+/m0/s1
InChIKey
UQBZWHDHCDTANU-YJCZMGKZSA-N
Compound name
(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-(diaminoamino)-1-(ethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.3963 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.40358 248.5
[M+Na]+ 673.38552 243.7
[M-H]- 649.38902 251.1
[M+NH4]+ 668.43012 249.8
[M+K]+ 689.35946 243.8
[M+H-H2O]+ 633.39356 228.5
[M+HCOO]- 695.39450 250.7
[M+CH3COO]- 709.41015 289.2
[M+Na-2H]- 671.37097 288.3
[M]+ 650.39575 281.6
[M]- 650.39685 281.6
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.