CID 461969

Bdbm208

Structural Information

Molecular Formula
C33H55N5O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)OCCOC)O)NC(=O)OC
InChI
InChI=1S/C33H55N5O8/c1-22(2)28(35-32(42)45-6)30(40)34-26(19-24-13-9-7-10-14-24)27(39)21-38(20-25-15-11-8-12-16-25)37-31(41)29(23(3)4)36-33(43)46-18-17-44-5/h7,9-10,13-14,22-23,25-29,39H,8,11-12,15-21H2,1-6H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t26-,27-,28-,29-/m0/s1
InChIKey
TUOHGYWWSZWQKZ-DZUOILHNSA-N
Compound name
2-methoxyethyl N-[(2S)-1-[2-(cyclohexylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.4051 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.41238 245.8
[M+Na]+ 672.39432 264.1
[M-H]- 648.39782 260.8
[M+NH4]+ 667.43892 260.6
[M+K]+ 688.36826 256.0
[M+H-H2O]+ 632.40236 244.9
[M+HCOO]- 694.40330 235.4
[M+CH3COO]- 708.41895 283.8
[M+Na-2H]- 670.37977 238.3
[M]+ 649.40455 236.5
[M]- 649.40565 236.5
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.