CID 473862

Poa-his-lla-ile-amp

Structural Information

Molecular Formula
C39H57N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)COC3=CC=CC=C3)O)CC(C)C
InChI
InChI=1S/C39H57N7O6/c1-7-27(6)36(39(51)42-22-29-13-11-12-16-41-29)46-37(49)28(17-25(2)3)19-34(47)32(18-26(4)5)45-38(50)33(20-30-21-40-24-43-30)44-35(48)23-52-31-14-9-8-10-15-31/h8-16,21,24-28,32-34,36,47H,7,17-20,22-23H2,1-6H3,(H,40,43)(H,42,51)(H,44,48)(H,45,50)(H,46,49)/t27-,28+,32-,33-,34-,36-/m0/s1
InChIKey
BCRRTJNMFPEFLJ-ZYLSFMSDSA-N
Compound name
(2R,4S,5S)-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]-2-(2-methylpropyl)octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.437 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.44428 265.8
[M+Na]+ 742.42622 254.3
[M-H]- 718.42972 266.7
[M+NH4]+ 737.47082 256.6
[M+K]+ 758.40016 255.8
[M+H-H2O]+ 702.43426 254.1
[M+HCOO]- 764.43520 272.0
[M+CH3COO]- 778.45085 290.0
[M+Na-2H]- 740.41167 283.2
[M]+ 719.43645 265.3
[M]- 719.43755 265.3
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.