CID 461972

Bdbm209

Structural Information

Molecular Formula
C32H53N5O7
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)OC)O
InChI
InChI=1S/C32H53N5O7/c1-7-44-32(42)35-27(21(2)3)29(39)33-25(18-23-14-10-8-11-15-23)26(38)20-37(19-24-16-12-9-13-17-24)36-30(40)28(22(4)5)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
HHZVZJSOAPPIMO-LJWNLINESA-N
Compound name
methyl N-[(2S)-1-[2-(cyclohexylmethyl)-2-[(2S,3S)-3-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.