CID 6481498

Bdbm9710

Structural Information

Molecular Formula
C33H50N6O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](COCC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C33H50N6O9/c1-6-11-23(28(41)31(44)35-16-26(40)36-24(29(34)42)19-47-18-22-12-8-7-9-13-22)37-30(43)25-14-10-15-39(25)32(45)27(21(4)5)38-33(46)48-17-20(2)3/h7-9,12-13,20-21,23-25,27H,6,10-11,14-19H2,1-5H3,(H2,34,42)(H,35,44)(H,36,40)(H,37,43)(H,38,46)/t23?,24-,25-,27-/m0/s1
InChIKey
QVQDXFOOGOEFOD-LYHPAYDUSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.36395 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.37123 253.5
[M+Na]+ 697.35317 253.4
[M-H]- 673.35667 257.2
[M+NH4]+ 692.39777 256.6
[M+K]+ 713.32711 249.2
[M+H-H2O]+ 657.36121 232.0
[M+HCOO]- 719.36215 226.2
[M+CH3COO]- 733.37780 287.5
[M+Na-2H]- 695.33862 282.0
[M]+ 674.36340 287.7
[M]- 674.36450 287.7
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.