CID 16072407

27,28-didehydro-12-dehydroxy-27-demethoxy-12,19-dideoxy-11,28,29-trihydro-29-oxorifamycin s

Structural Information

Molecular Formula
C36H43NO10
SMILES
CC1=CC2=C(O1)C(=C(C3=C2C(=O)C=C(C3=O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C\C=O)OC(=O)C)O)O)/C)O)C
InChI
InChI=1S/C36H43NO10/c1-17(30(41)21(5)31(42)22(6)34(47-24(8)39)18(2)13-10-14-38)11-9-12-19(3)36(45)37-26-16-27(40)28-25-15-20(4)46-35(25)23(7)32(43)29(28)33(26)44/h9-18,21-22,30-31,34,41-43H,1-8H3,(H,37,45)/b11-9+,13-10-,19-12-/t17-,18+,21+,22+,30-,31+,34+/m0/s1
InChIKey
XPBABJVRNBZFEG-ABQGJKNTSA-N
Compound name
[(2Z,4R,5R,6R,7R,8R,9S,10S,11E,13Z)-7,9-dihydroxy-15-[(5-hydroxy-2,4-dimethyl-6,9-dioxobenzo[e][1]benzofuran-7-yl)amino]-4,6,8,10,14-pentamethyl-1,15-dioxopentadeca-2,11,13-trien-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.2887 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.29598 254.4
[M+Na]+ 672.27792 253.4
[M-H]- 648.28142 254.8
[M+NH4]+ 667.32252 247.3
[M+K]+ 688.25186 254.2
[M+H-H2O]+ 632.28596 248.9
[M+HCOO]- 694.28690 234.9
[M+CH3COO]- 708.30255 276.1
[M+Na-2H]- 670.26337 268.0
[M]+ 649.28815 261.2
[M]- 649.28925 261.2
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.