CID 488045

Thiq-val-ahppa-leu-phe-nh2.hcl

Structural Information

Molecular Formula
C41H54N6O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)C3CC4=CC=CC=C4CN3)O
InChI
InChI=1S/C41H54N6O6/c1-25(2)19-34(40(52)46-32(38(42)50)21-28-15-9-6-10-16-28)44-36(49)23-35(48)31(20-27-13-7-5-8-14-27)45-41(53)37(26(3)4)47-39(51)33-22-29-17-11-12-18-30(29)24-43-33/h5-18,25-26,31-35,37,43,48H,19-24H2,1-4H3,(H2,42,50)(H,44,49)(H,45,53)(H,46,52)(H,47,51)/t31-,32-,33?,34-,35-,37-/m0/s1
InChIKey
LCVHDXDFRZDDQQ-FJHGQCGFSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.41046 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.41774 262.1
[M+Na]+ 749.39968 264.8
[M-H]- 725.40318 265.2
[M+NH4]+ 744.44428 265.8
[M+K]+ 765.37362 257.3
[M+H-H2O]+ 709.40772 238.7
[M+HCOO]- 771.40866 266.6
[M+CH3COO]- 785.42431 296.7
[M+Na-2H]- 747.38513 294.6
[M]+ 726.40991 307.3
[M]- 726.41101 307.3
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.