CID 10101685

Bdbm9690

Structural Information

Molecular Formula
C37H53F3N6O8
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NCC(=O)N[C@@H](C3=CC=CC=C3)C(=O)N(C)C)C
InChI
InChI=1S/C37H53F3N6O8/c1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t21-,22?,24-,25-,26-,28+/m0/s1
InChIKey
SYHBIJWOUCBHHI-SBHLPTFISA-N
Compound name
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

766.3877 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.39498 241.4
[M+Na]+ 789.37692 247.4
[M-H]- 765.38042 246.8
[M+NH4]+ 784.42152 260.0
[M+K]+ 805.35086 236.2
[M+H-H2O]+ 749.38496 219.8
[M+HCOO]- 811.38590 247.2
[M+CH3COO]- 825.40155 301.4
[M+Na-2H]- 787.36237 272.0
[M]+ 766.38715 275.1
[M]- 766.38825 275.1
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

patents stripe