CID 6481506

Bdbm9718

Structural Information

Molecular Formula
C31H46N6O8
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](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C31H46N6O8/c1-6-11-21(26(39)29(42)33-16-23(38)35-25(27(32)40)20-12-8-7-9-13-20)34-28(41)22-14-10-15-37(22)30(43)24(19(4)5)36-31(44)45-17-18(2)3/h7-9,12-13,18-19,21-22,24-25H,6,10-11,14-17H2,1-5H3,(H2,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,44)/t21?,22-,24-,25-/m0/s1
InChIKey
BCESAFNBYNWBIH-NABAOSCDSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]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

630.3377 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.34498 229.6
[M+Na]+ 653.32692 252.4
[M-H]- 629.33042 248.6
[M+NH4]+ 648.37152 247.1
[M+K]+ 669.30086 242.0
[M+H-H2O]+ 613.33496 239.5
[M+HCOO]- 675.33590 218.3
[M+CH3COO]- 689.35155 280.2
[M+Na-2H]- 651.31237 275.0
[M]+ 630.33715 220.4
[M]- 630.33825 220.4
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.