CID 3002037

Poa-his-lva-ile-nh(ch2)nh-pyridine

Structural Information

Molecular Formula
C39H58N8O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCCNC1=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)C(C)C
InChI
InChI=1S/C39H58N8O6/c1-7-27(6)36(39(52)43-18-17-42-34-15-11-12-16-41-34)47-37(50)30(26(4)5)21-33(48)31(19-25(2)3)46-38(51)32(20-28-22-40-24-44-28)45-35(49)23-53-29-13-9-8-10-14-29/h8-16,22,24-27,30-33,36,48H,7,17-21,23H2,1-6H3,(H,40,44)(H,41,42)(H,43,52)(H,45,49)(H,46,51)(H,47,50)/t27-,30-,31-,32-,33-,36-/m0/s1
InChIKey
JEUHBWDLSVMAGC-PMZRCMCHSA-N
Compound name
(2S,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-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.44794 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.45522 265.6
[M+Na]+ 757.43716 268.1
[M-H]- 733.44066 266.5
[M+NH4]+ 752.48176 268.3
[M+K]+ 773.41110 260.7
[M+H-H2O]+ 717.44520 241.4
[M+HCOO]- 779.44614 268.9
[M+CH3COO]- 793.46179 295.2
[M+Na-2H]- 755.42261 289.5
[M]+ 734.44739 307.2
[M]- 734.44849 307.2
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.