CID 5479250

Tbu-ch2c(o)-ch2ph-leu-phe-nh2

Structural Information

Molecular Formula
C40H54N4O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)CC(C)(C)C)O
InChI
InChI=1S/C40H54N4O5/c1-27(2)21-34(39(49)43-33(37(41)47)24-30-19-13-8-14-20-30)44-38(48)31(22-28-15-9-6-10-16-28)25-35(45)32(23-29-17-11-7-12-18-29)42-36(46)26-40(3,4)5/h6-20,27,31-35,45H,21-26H2,1-5H3,(H2,41,47)(H,42,46)(H,43,49)(H,44,48)/t31-,32+,33+,34+,35+/m1/s1
InChIKey
SSDHDCHQNPWZLQ-DNOAQWIPSA-N
Compound name
(2R,4S,5S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-benzyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.4094 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.41668 263.9
[M+Na]+ 693.39862 254.1
[M-H]- 669.40212 267.4
[M+NH4]+ 688.44322 258.9
[M+K]+ 709.37256 254.1
[M+H-H2O]+ 653.40666 252.6
[M+HCOO]- 715.40760 273.0
[M+CH3COO]- 729.42325 284.6
[M+Na-2H]- 691.38407 253.8
[M]+ 670.40885 261.1
[M]- 670.40995 261.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.