CID 11535122

Bdbm9680

Structural Information

Molecular Formula
C38H56N6O8S2
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2CC3(CN2C(=O)[C@H](C4CCCCC4)NC(=O)OCC(C)C)SCCS3
InChI
InChI=1S/C38H56N6O8S2/c1-6-13-27(32(46)34(48)39-21-29(45)41-30(35(49)43(4)5)25-14-9-7-10-15-25)40-33(47)28-20-38(53-18-19-54-38)23-44(28)36(50)31(26-16-11-8-12-17-26)42-37(51)52-22-24(2)3/h7,9-10,14-15,24,26-28,30-31H,6,8,11-13,16-23H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t27?,28-,30-,31-/m0/s1
InChIKey
YOSDIEMVUOHXLT-OOWXYQDFSA-N
Compound name
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(8S)-8-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.3601 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.36738 260.1
[M+Na]+ 811.34932 264.5
[M-H]- 787.35282 265.9
[M+NH4]+ 806.39392 265.1
[M+K]+ 827.32326 261.3
[M+H-H2O]+ 771.35736 239.9
[M+HCOO]- 833.35830 265.7
[M+CH3COO]- 847.37395 298.8
[M+Na-2H]- 809.33477 287.6
[M]+ 788.35955 304.3
[M]- 788.36065 304.3
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.