CID 5459319

Virginiamycin m1

Structural Information

Molecular Formula
C28H35N3O7
SMILES
C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/C
InChI
InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1
InChIKey
DAIKHDNSXMZDCU-FQTGFAPKSA-N
Compound name
(10R,11R,12E,17E,19E,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

63
References

728
Patents

525.2475 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.25478 221.4
[M+Na]+ 548.23672 226.8
[M-H]- 524.24022 223.0
[M+NH4]+ 543.28132 222.3
[M+K]+ 564.21066 225.4
[M+H-H2O]+ 508.24476 220.2
[M+HCOO]- 570.24570 226.1
[M+CH3COO]- 584.26135 234.0
[M+Na-2H]- 546.22217 212.8
[M]+ 525.24695 218.2
[M]- 525.24805 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.