CID 6483687

Bdbm9719

Structural Information

Molecular Formula
C34H50N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C34H50N6O8/c1-4-12-24(29(42)32(45)36-19-26(41)38-27(30(35)43)22-13-7-5-8-14-22)37-31(44)25-17-11-18-40(25)33(46)28(23-15-9-6-10-16-23)39-34(47)48-20-21(2)3/h5,7-8,13-14,21,23-25,27-28H,4,6,9-12,15-20H2,1-3H3,(H2,35,43)(H,36,45)(H,37,44)(H,38,41)(H,39,47)/t24?,25-,27-,28-/m0/s1
InChIKey
DYOHVYXXZTWQRG-ILXHYJSTSA-N
Compound name
2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.369 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.37628 254.1
[M+Na]+ 693.35822 253.9
[M-H]- 669.36172 255.7
[M+NH4]+ 688.40282 256.1
[M+K]+ 709.33216 251.1
[M+H-H2O]+ 653.36626 241.4
[M+HCOO]- 715.36720 257.1
[M+CH3COO]- 729.38285 285.7
[M+Na-2H]- 691.34367 282.0
[M]+ 670.36845 286.8
[M]- 670.36955 286.8
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.