CID 460229

161510-56-1

Structural Information

Molecular Formula
C45H52N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)NC(C(C)C)C(=O)NCC2=CC=CC=C2)NCC3=CC=CC=C3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/t37-,38?,39-,40+,41+/m0/s1
InChIKey
SSZTUGHAEIWGNG-GIGURJSFSA-N
Compound name
N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.3999 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.40718 266.7
[M+Na]+ 779.38912 255.1
[M-H]- 755.39262 272.6
[M+NH4]+ 774.43372 256.8
[M+K]+ 795.36306 255.9
[M+H-H2O]+ 739.39716 253.6
[M+HCOO]- 801.39810 275.3
[M+CH3COO]- 815.41375 301.1
[M+Na-2H]- 777.37457 297.9
[M]+ 756.39935 262.8
[M]- 756.40045 262.8
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.