CID 5674

Virginiamycin m1

Structural Information

Molecular Formula
C28H35N3O7
SMILES
CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(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)
InChIKey
DAIKHDNSXMZDCU-UHFFFAOYSA-N
Compound name
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
2
Annotation Hits

64
References

898
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 217.9
[M+Na]+ 548.23672 226.1
[M+NH4]+ 543.28132 218.9
[M+K]+ 564.21066 227.6
[M-H]- 524.24022 219.9
[M+Na-2H]- 546.22217 215.2
[M]+ 525.24695 218.7
[M]- 525.24805 218.7
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