CID 473864

Poa-his-lca-ile-amp

Structural Information

Molecular Formula
C42H61N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2CCCCC2)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/C42H61N7O6/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/h7,10-13,16-19,24,27-31,35-37,39,50H,5-6,8-9,14-15,20-23,25-26H2,1-4H3,(H,43,46)(H,45,54)(H,47,51)(H,48,53)(H,49,52)/t29-,31+,35-,36-,37-,39-/m0/s1
InChIKey
NVKFUVTXVOMKNK-RJJBDMDJSA-N
Compound name
(2R,4S,5S)-2-(cyclohexylmethyl)-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

759.4683 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.47558 264.6
[M+Na]+ 782.45752 249.9
[M-H]- 758.46102 266.7
[M+NH4]+ 777.50212 252.8
[M+K]+ 798.43146 250.9
[M+H-H2O]+ 742.46556 252.3
[M+HCOO]- 804.46650 267.7
[M+CH3COO]- 818.48215 295.0
[M+Na-2H]- 780.44297 287.3
[M]+ 759.46775 303.4
[M]- 759.46885 303.4
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.