CID 469708

Mdl 74695

Structural Information

Molecular Formula
C41H53F2N5O8
SMILES
CC(C)[C@H](COCC1=CN=CC=C1)NC(=O)C(C(=O)[C@H](CC2=CC=C(C=C2)OCCN3CCOCC3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)(F)F
InChI
InChI=1S/C41H53F2N5O8/c1-28(2)35(27-54-25-32-11-8-16-44-24-32)46-39(51)41(42,43)37(49)34(23-30-12-14-33(15-13-30)55-22-19-48-17-20-53-21-18-48)45-38(50)36(29(3)4)47-40(52)56-26-31-9-6-5-7-10-31/h5-16,24,28-29,34-36H,17-23,25-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-/m0/s1
InChIKey
JUZBHZAPSATRCS-KVBYWJEESA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

781.3862 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.39348 274.1
[M+Na]+ 804.37542 263.5
[M-H]- 780.37892 277.3
[M+NH4]+ 799.42002 260.8
[M+K]+ 820.34936 265.7
[M+H-H2O]+ 764.38346 258.4
[M+HCOO]- 826.38440 276.8
[M+CH3COO]- 840.40005 298.4
[M+Na-2H]- 802.36087 267.1
[M]+ 781.38565 272.8
[M]- 781.38675 272.8
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