CID 6323289

Dalfopristin

Structural Information

Molecular Formula
C34H50N4O9S
SMILES
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC3=NC(=CO3)C2=O)O)/C)C)C(C)C
InChI
InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1
InChIKey
SUYRLXYYZQTJHF-VMBLUXKRSA-N
Compound name
(6R,7S,10R,11R,12E,17E,19E,21S)-6-[2-(diethylamino)ethylsulfonyl]-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

90
References

12594
Patents

690.32983 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.33711 256.1
[M+Na]+ 713.31905 257.4
[M-H]- 689.32255 257.8
[M+NH4]+ 708.36365 251.2
[M+K]+ 729.29299 258.5
[M+H-H2O]+ 673.32709 257.5
[M+HCOO]- 735.32803 254.1
[M+CH3COO]- 749.34368 267.8
[M+Na-2H]- 711.30450 247.9
[M]+ 690.32928 258.2
[M]- 690.33038 258.2
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