CID 9875746

Canosimibe

Structural Information

Molecular Formula
C44H60FN3O10
SMILES
COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)CNC(=O)CCCCCCCCCCC(=O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CC[C@@H](C4=CC=C(C=C4)F)O
InChI
InChI=1S/C44H60FN3O10/c1-58-34-22-16-31(17-23-34)41-35(24-25-36(50)30-14-18-32(45)19-15-30)44(57)48(41)33-20-12-29(13-21-33)26-46-39(53)10-8-6-4-2-3-5-7-9-11-40(54)47-27-37(51)42(55)43(56)38(52)28-49/h12-23,35-38,41-43,49-52,55-56H,2-11,24-28H2,1H3,(H,46,53)(H,47,54)/t35-,36+,37+,38-,41-,42-,43-/m1/s1
InChIKey
JGNXLPQJHVVQHB-GXPLPOFXSA-N
Compound name
N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

809.4263 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.43358 281.6
[M+Na]+ 832.41552 286.4
[M-H]- 808.41902 281.9
[M+NH4]+ 827.46012 283.9
[M+K]+ 848.38946 274.6
[M+H-H2O]+ 792.42356 260.0
[M+HCOO]- 854.42450 284.6
[M+CH3COO]- 868.44015 297.3
[M+Na-2H]- 830.40097 305.9
[M]+ 809.42575 308.6
[M]- 809.42685 308.6
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

patents stripe