CID 461984

Chembl324572

Structural Information

Molecular Formula
C33H55N5O7
SMILES
CCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)OCC)O
InChI
InChI=1S/C33H55N5O7/c1-7-44-32(42)35-28(22(3)4)30(40)34-26(19-24-15-11-9-12-16-24)27(39)21-38(20-25-17-13-10-14-18-25)37-31(41)29(23(5)6)36-33(43)45-8-2/h9,11-12,15-16,22-23,25-29,39H,7-8,10,13-14,17-21H2,1-6H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t26-,27-,28-,29-/m0/s1
InChIKey
WEFMCBSODKDJFB-DZUOILHNSA-N
Compound name
ethyl N-[(2S)-1-[[(2S,3S)-4-[cyclohexylmethyl-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

633.41016 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.41744 254.6
[M+Na]+ 656.39938 262.6
[M-H]- 632.40288 258.3
[M+NH4]+ 651.44398 257.9
[M+K]+ 672.37332 247.9
[M+H-H2O]+ 616.40742 244.0
[M+HCOO]- 678.40836 233.5
[M+CH3COO]- 692.42401 281.8
[M+Na-2H]- 654.38483 242.4
[M]+ 633.40961 234.0
[M]- 633.41071 234.0
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.