CID 473863

Poa-his-lpa-ile-amp

Structural Information

Molecular Formula
C42H55N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC=C4)O
InChI
InChI=1S/C42H55N7O6/c1-5-29(4)39(42(54)45-25-32-16-12-13-19-44-32)49-40(52)31(21-30-14-8-6-9-15-30)22-37(50)35(20-28(2)3)48-41(53)36(23-33-24-43-27-46-33)47-38(51)26-55-34-17-10-7-11-18-34/h6-19,24,27-29,31,35-37,39,50H,5,20-23,25-26H2,1-4H3,(H,43,46)(H,45,54)(H,47,51)(H,48,53)(H,49,52)/t29-,31+,35-,36-,37-,39-/m0/s1
InChIKey
GLWBKDLUOAJGTE-RJJBDMDJSA-N
Compound name
(2R,4S,5S)-2-benzyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.4214 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.42868 265.1
[M+Na]+ 776.41062 252.9
[M-H]- 752.41412 268.7
[M+NH4]+ 771.45522 253.7
[M+K]+ 792.38456 253.4
[M+H-H2O]+ 736.41866 252.3
[M+HCOO]- 798.41960 272.2
[M+CH3COO]- 812.43525 293.3
[M+Na-2H]- 774.39607 284.3
[M]+ 753.42085 263.4
[M]- 753.42195 263.4
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.