CID 6481518

Bdbm9733

Structural Information

Molecular Formula
C34H53N5O7
SMILES
CCCC(C(=O)C(=O)NCC(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H53N5O7/c1-7-14-25(29(41)32(44)36-21-27(40)35-20-23-15-10-8-11-16-23)37-30(42)26(19-22(2)3)38-31(43)28(24-17-12-9-13-18-24)39-33(45)46-34(4,5)6/h8,10-11,15-16,22,24-26,28H,7,9,12-14,17-21H2,1-6H3,(H,35,40)(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t25?,26-,28-/m0/s1
InChIKey
MEZXDYQEWYAFNS-KKGVWULHSA-N
Compound name
tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.3945 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.40178 235.6
[M+Na]+ 666.38372 254.8
[M-H]- 642.38722 252.5
[M+NH4]+ 661.42832 250.4
[M+K]+ 682.35766 247.2
[M+H-H2O]+ 626.39176 242.9
[M+HCOO]- 688.39270 229.9
[M+CH3COO]- 702.40835 282.2
[M+Na-2H]- 664.36917 229.4
[M]+ 643.39395 227.2
[M]- 643.39505 227.2
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.