CID 10509124

Bila-2157bs

Structural Information

Molecular Formula
C39H62N6O5S
SMILES
CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@@H](CC2=CSC(=N2)N)CC(=O)N(CC3CCCCC3)CC(=O)N(C)CCC4=CC=CC=N4)O)O
InChI
InChI=1S/C39H62N6O5S/c1-27(2)20-34(46)37(49)33(21-28-12-6-4-7-13-28)43-38(50)30(22-32-26-51-39(40)42-32)23-35(47)45(24-29-14-8-5-9-15-29)25-36(48)44(3)19-17-31-16-10-11-18-41-31/h10-11,16,18,26-30,33-34,37,46,49H,4-9,12-15,17,19-25H2,1-3H3,(H2,40,42)(H,43,50)/t30-,33-,34-,37+/m0/s1
InChIKey
RTFZIRGGIOYLOO-KGVCAXOZSA-N
Compound name
(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.45026 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.45754 261.3
[M+Na]+ 749.43948 247.3
[M-H]- 725.44298 265.0
[M+NH4]+ 744.48408 254.0
[M+K]+ 765.41342 248.0
[M+H-H2O]+ 709.44752 250.6
[M+HCOO]- 771.44846 260.2
[M+CH3COO]- 785.46411 291.9
[M+Na-2H]- 747.42493 248.8
[M]+ 726.44971 255.9
[M]- 726.45081 255.9
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.