CID 477738

Chembl21095

Structural Information

Molecular Formula
C43H49F2N3O7
SMILES
CC(C)[C@H](COCC1=CC=CC=C1)NC(=O)C(C(=O)C(CC2=CC=C(C=C2)OCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)(F)F
InChI
InChI=1S/C43H49F2N3O7/c1-29(2)37(28-53-25-32-14-8-5-9-15-32)47-41(51)43(44,45)39(49)36(24-31-20-22-35(23-21-31)54-26-33-16-10-6-11-17-33)46-40(50)38(30(3)4)48-42(52)55-27-34-18-12-7-13-19-34/h5-23,29-30,36-38H,24-28H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t36?,37-,38-/m0/s1
InChIKey
ULXLHMVSQUDJFT-RJHNEXDJSA-N
Compound name
benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

757.3539 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.36118 276.7
[M+Na]+ 780.34312 268.0
[M-H]- 756.34662 282.0
[M+NH4]+ 775.38772 268.4
[M+K]+ 796.31706 268.3
[M+H-H2O]+ 740.35116 261.5
[M+HCOO]- 802.35210 285.6
[M+CH3COO]- 816.36775 294.7
[M+Na-2H]- 778.32857 268.5
[M]+ 757.35335 276.8
[M]- 757.35445 276.8
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