CID 473888

Aco-phe-his-lva-ile-nh-(ch2)2-pyridine

Structural Information

Molecular Formula
C42H61N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)OC(=O)C)O)C(C)C
InChI
InChI=1S/C42H61N7O7/c1-8-28(6)38(42(55)45-19-17-31-16-12-13-18-44-31)49-39(52)33(27(4)5)23-36(51)34(20-26(2)3)47-40(53)35(22-32-24-43-25-46-32)48-41(54)37(56-29(7)50)21-30-14-10-9-11-15-30/h9-16,18,24-28,33-38,51H,8,17,19-23H2,1-7H3,(H,43,46)(H,45,55)(H,47,53)(H,48,54)(H,49,52)/t28-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
QYTLQXXDITVIKP-XYISZGLCSA-N
Compound name
[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.46326 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.47054 269.3
[M+Na]+ 798.45248 271.6
[M-H]- 774.45598 272.1
[M+NH4]+ 793.49708 272.3
[M+K]+ 814.42642 262.0
[M+H-H2O]+ 758.46052 244.7
[M+HCOO]- 820.46146 272.8
[M+CH3COO]- 834.47711 299.8
[M+Na-2H]- 796.43793 293.2
[M]+ 775.46271 313.0
[M]- 775.46381 313.0
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.