CID 473854

Poa-his-lva-ile-amp

Structural Information

Molecular Formula
C38H55N7O6
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)C(C)C
InChI
InChI=1S/C38H55N7O6/c1-7-26(6)35(38(50)41-21-27-13-11-12-16-40-27)45-36(48)30(25(4)5)19-33(46)31(17-24(2)3)44-37(49)32(18-28-20-39-23-42-28)43-34(47)22-51-29-14-9-8-10-15-29/h8-16,20,23-26,30-33,35,46H,7,17-19,21-22H2,1-6H3,(H,39,42)(H,41,50)(H,43,47)(H,44,49)(H,45,48)/t26-,30-,31-,32-,33-,35-/m0/s1
InChIKey
PGXWREMTARVURF-QTCSXKEMSA-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-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.4214 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.42868 262.1
[M+Na]+ 728.41062 251.1
[M-H]- 704.41412 263.2
[M+NH4]+ 723.45522 253.5
[M+K]+ 744.38456 252.7
[M+H-H2O]+ 688.41866 250.5
[M+HCOO]- 750.41960 268.6
[M+CH3COO]- 764.43525 287.5
[M+Na-2H]- 726.39607 280.4
[M]+ 705.42085 261.3
[M]- 705.42195 261.3
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.