CID 135459668

25-desacetyl-3-methoxyiminomethyl rifamycin sv

Structural Information

Molecular Formula
C37H48N2O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)OC)C)C)O)O)/C=N/OC)/C
InChI
InChI=1S/C37H48N2O12/c1-16-11-10-12-17(2)36(47)39-27-22(15-38-49-9)32(44)24-25(33(27)45)31(43)21(6)34-26(24)35(46)37(7,51-34)50-14-13-23(48-8)18(3)29(41)20(5)30(42)19(4)28(16)40/h10-16,18-20,23,28-30,40-45H,1-9H3,(H,39,47)/b11-10+,14-13+,17-12-,38-15+/t16-,18+,19+,20-,23-,28-,29+,30+,37-/m0/s1
InChIKey
HLZWIGZRIDHAIC-LQAURPQLSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-11-methoxy-26-[(E)-methoxyiminomethyl]-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.32074 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.32802 263.0
[M+Na]+ 735.30996 269.1
[M-H]- 711.31346 258.3
[M+NH4]+ 730.35456 263.7
[M+K]+ 751.28390 256.7
[M+H-H2O]+ 695.31800 249.5
[M+HCOO]- 757.31894 265.0
[M+CH3COO]- 771.33459 267.9
[M+Na-2H]- 733.29541 267.0
[M]+ 712.32019 272.9
[M]- 712.32129 272.9
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

No patent data available for this compound.