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

literature stripe

Patent stripe

patents stripe