CID 488046

Thiq-val-cha [ch2nh]leu-leu-phe-nh2.2hcl

Structural Information

Molecular Formula
C45H69N7O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C3CC4=CC=CC=C4CN3
InChI
InChI=1S/C45H69N7O5/c1-28(2)21-37(42(54)51-39(22-29(3)4)44(56)50-36(41(46)53)24-32-17-11-8-12-18-32)48-27-35(23-31-15-9-7-10-16-31)49-45(57)40(30(5)6)52-43(55)38-25-33-19-13-14-20-34(33)26-47-38/h8,11-14,17-20,28-31,35-40,47-48H,7,9-10,15-16,21-27H2,1-6H3,(H2,46,53)(H,49,57)(H,50,56)(H,51,54)(H,52,55)/t35-,36-,37-,38?,39-,40-/m0/s1
InChIKey
CBZRLBVQWZEZHE-MJCKYLJUSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-cyclohexylpropan-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

787.536 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.54328 278.6
[M+Na]+ 810.52522 279.4
[M-H]- 786.52872 281.1
[M+NH4]+ 805.56982 281.6
[M+K]+ 826.49916 273.4
[M+H-H2O]+ 770.53326 254.6
[M+HCOO]- 832.53420 282.0
[M+CH3COO]- 846.54985 313.6
[M+Na-2H]- 808.51067 314.1
[M]+ 787.53545 323.1
[M]- 787.53655 323.1
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.