CID 460234

161510-59-4

Structural Information

Molecular Formula
C42H52N6O6
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=CC=C4
InChI
InChI=1S/C42H52N6O6/c1-28(2)35(39(50)45-26-33-22-14-15-23-43-33)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-32-20-12-7-13-21-32/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t34-,35-,36-,37+,38+/m0/s1
InChIKey
XEUOUBOMTOILCG-LOFFRUMASA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

736.39484 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.40212 266.7
[M+Na]+ 759.38406 254.7
[M-H]- 735.38756 272.2
[M+NH4]+ 754.42866 256.8
[M+K]+ 775.35800 256.4
[M+H-H2O]+ 719.39210 253.2
[M+HCOO]- 781.39304 277.2
[M+CH3COO]- 795.40869 295.7
[M+Na-2H]- 757.36951 260.2
[M]+ 736.39429 263.9
[M]- 736.39539 263.9
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.