CID 488043

Thiq-val-achpa-ala-phe-nh2.hcl

Structural Information

Molecular Formula
C38H54N6O6
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C3CC4=CC=CC=C4CN3)O
InChI
InChI=1S/C38H54N6O6/c1-23(2)34(44-37(49)31-20-27-16-10-11-17-28(27)22-40-31)38(50)42-29(18-25-12-6-4-7-13-25)32(45)21-33(46)41-24(3)36(48)43-30(35(39)47)19-26-14-8-5-9-15-26/h5,8-11,14-17,23-25,29-32,34,40,45H,4,6-7,12-13,18-22H2,1-3H3,(H2,39,47)(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t24-,29-,30-,31?,32-,34-/m0/s1
InChIKey
LNZCZVZEUJVSCI-XWEHBSSZSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-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

690.41046 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.41774 255.7
[M+Na]+ 713.39968 256.7
[M-H]- 689.40318 256.5
[M+NH4]+ 708.44428 258.1
[M+K]+ 729.37362 251.5
[M+H-H2O]+ 673.40772 240.2
[M+HCOO]- 735.40866 259.2
[M+CH3COO]- 749.42431 289.8
[M+Na-2H]- 711.38513 287.5
[M]+ 690.40991 294.2
[M]- 690.41101 294.2
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.