CID 6450870

4-deoxyrifamycin sv

Structural Information

Molecular Formula
C37H47NO11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C=C2)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)/C
InChI
InChI=1S/C37H47NO11/c1-17-11-10-12-18(2)36(45)38-25-14-13-24-27(32(25)43)31(42)22(6)34-28(24)35(44)37(8,49-34)47-16-15-26(46-9)19(3)33(48-23(7)39)21(5)30(41)20(4)29(17)40/h10-17,19-21,26,29-30,33,40-43H,1-9H3,(H,38,45)/b11-10+,16-15+,18-12-/t17-,19+,20+,21+,26-,29-,30+,33+,37-/m0/s1
InChIKey
ZGXOTNGRBLIADW-FGNWBLSVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

681.31494 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.32222 262.3
[M+Na]+ 704.30416 268.4
[M-H]- 680.30766 258.4
[M+NH4]+ 699.34876 263.1
[M+K]+ 720.27810 255.0
[M+H-H2O]+ 664.31220 248.0
[M+HCOO]- 726.31314 264.5
[M+CH3COO]- 740.32879 267.4
[M+Na-2H]- 702.28961 264.7
[M]+ 681.31439 272.7
[M]- 681.31549 272.7
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

patents stripe