CID 461965

1-cyclohexyl-2-[[n-(ethoxycarbonyl)-l-valinyl]amino]-4(s)-hydroxy-5(s)-[[n-(methoxycarbonyl)-l-valinyl]amino]-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C32H53N5O7
SMILES
CCOC(=O)N[C@@H](C(C)C)C(=O)NN(CC1CCCCC1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC)O
InChI
InChI=1S/C32H53N5O7/c1-7-44-32(42)35-28(22(4)5)30(40)36-37(19-24-16-12-9-13-17-24)20-26(38)25(18-23-14-10-8-11-15-23)33-29(39)27(21(2)3)34-31(41)43-6/h8,10-11,14-15,21-22,24-28,38H,7,9,12-13,16-20H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25-,26-,27-,28-/m0/s1
InChIKey
MPCIOBADQADHMQ-LJWNLINESA-N
Compound name
methyl 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

1
References

1
Patents

619.3945 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.40178 250.6
[M+Na]+ 642.38372 239.8
[M-H]- 618.38722 255.5
[M+NH4]+ 637.42832 254.8
[M+K]+ 658.35766 244.4
[M+H-H2O]+ 602.39176 240.1
[M+HCOO]- 664.39270 230.8
[M+CH3COO]- 678.40835 279.1
[M+Na-2H]- 640.36917 238.8
[M]+ 619.39395 230.8
[M]- 619.39505 230.8
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