CID 5481401

Poa-his-chpva-ile-amp

Structural Information

Molecular Formula
C42H61N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC=C4)O)C(C)C
InChI
InChI=1S/C42H61N7O6/c1-5-29(4)39(42(54)45-25-31-17-13-14-20-44-31)49-40(52)34(28(2)3)23-37(50)35(21-30-15-9-6-7-10-16-30)48-41(53)36(22-32-24-43-27-46-32)47-38(51)26-55-33-18-11-8-12-19-33/h8,11-14,17-20,24,27-30,34-37,39,50H,5-7,9-10,15-16,21-23,25-26H2,1-4H3,(H,43,46)(H,45,54)(H,47,51)(H,48,53)(H,49,52)/t29-,34-,35-,36-,37-,39-/m0/s1
InChIKey
RSBHVTKTBNZYTI-XXYBWLNASA-N
Compound name
(2S,4S,5S)-6-cycloheptyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.4683 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.47558 268.0
[M+Na]+ 782.45752 254.5
[M-H]- 758.46102 272.3
[M+NH4]+ 777.50212 257.5
[M+K]+ 798.43146 261.8
[M+H-H2O]+ 742.46556 254.8
[M+HCOO]- 804.46650 271.8
[M+CH3COO]- 818.48215 290.0
[M+Na-2H]- 780.44297 276.9
[M]+ 759.46775 260.4
[M]- 759.46885 260.4
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.