CID 473855

Noa-his-lfa-ile-amp

Structural Information

Molecular Formula
C38H45F2N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)C(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)COC3=CC=CC4=CC=CC=C43)(F)F
InChI
InChI=1S/C38H45F2N7O6/c1-5-24(4)33(36(51)43-20-26-13-8-9-16-42-26)47-37(52)38(39,40)34(49)29(17-23(2)3)46-35(50)30(18-27-19-41-22-44-27)45-32(48)21-53-31-15-10-12-25-11-6-7-14-28(25)31/h6-16,19,22-24,29-30,33H,5,17-18,20-21H2,1-4H3,(H,41,44)(H,43,51)(H,45,48)(H,46,50)(H,47,52)/t24-,29-,30-,33-/m0/s1
InChIKey
VEHQDKJHWKIGBZ-PBGSARALSA-N
Compound name
(4S)-2,2-difluoro-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-6-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-3-oxoheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.33997 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.34725 259.3
[M+Na]+ 756.32919 252.1
[M-H]- 732.33269 260.7
[M+NH4]+ 751.37379 250.9
[M+K]+ 772.30313 252.0
[M+H-H2O]+ 716.33723 246.4
[M+HCOO]- 778.33817 266.2
[M+CH3COO]- 792.35382 291.2
[M+Na-2H]- 754.31464 275.6
[M]+ 733.33942 258.6
[M]- 733.34052 258.6
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

No patent data available for this compound.