CID 5480678

Chembl174307

Structural Information

Molecular Formula
C40H60N6O8
SMILES
CCC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)C4=C(C=CC=N4)OCCOCCOC)O)O)C(C)C
InChI
InChI=1S/C40H60N6O8/c1-6-26(4)34(39(50)42-24-32-43-28-15-10-11-16-29(28)44-32)46-38(49)33(25(2)3)37(48)36(47)30(23-27-13-8-7-9-14-27)45-40(51)35-31(17-12-18-41-35)54-22-21-53-20-19-52-5/h10-12,15-18,25-27,30,33-34,36-37,47-48H,6-9,13-14,19-24H2,1-5H3,(H,42,50)(H,43,44)(H,45,51)(H,46,49)/t26?,30-,33+,34-,36+,37+/m0/s1
InChIKey
RCCMQEZQRSVPHX-XDOFTPELSA-N
Compound name
N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-[2-(2-methoxyethoxy)ethoxy]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.44727 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.45455 261.6
[M+Na]+ 775.43649 264.3
[M-H]- 751.43999 260.7
[M+NH4]+ 770.48109 263.5
[M+K]+ 791.41043 256.2
[M+H-H2O]+ 735.44453 238.3
[M+HCOO]- 797.44547 264.4
[M+CH3COO]- 811.46112 291.5
[M+Na-2H]- 773.42194 280.7
[M]+ 752.44672 294.8
[M]- 752.44782 294.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.