CID 5482542

Thiq-ala-achpa-leu-phe-oh.hcl

Structural Information

Molecular Formula
C39H55N5O7
SMILES
C[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)O)NC(=O)C3CC4=CC=CC=C4CN3
InChI
InChI=1S/C39H55N5O7/c1-24(2)18-32(38(49)44-33(39(50)51)20-27-14-8-5-9-15-27)42-35(46)22-34(45)30(19-26-12-6-4-7-13-26)43-36(47)25(3)41-37(48)31-21-28-16-10-11-17-29(28)23-40-31/h5,8-11,14-17,24-26,30-34,40,45H,4,6-7,12-13,18-23H2,1-3H3,(H,41,48)(H,42,46)(H,43,47)(H,44,49)(H,50,51)/t25-,30-,31?,32-,33-,34-/m0/s1
InChIKey
UVLACKSFWSYKAW-XTZBBQEMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.41016 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.41744 253.3
[M+Na]+ 728.39938 257.7
[M-H]- 704.40288 257.6
[M+NH4]+ 723.44398 258.9
[M+K]+ 744.37332 241.2
[M+H-H2O]+ 688.40742 243.3
[M+HCOO]- 750.40836 260.0
[M+CH3COO]- 764.42401 287.8
[M+Na-2H]- 726.38483 286.7
[M]+ 705.40961 292.9
[M]- 705.41071 292.9
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.