CID 135511283

3-formylrifamycin sv hydrazone

Structural Information

Molecular Formula
C38H49N3O12
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)OC(=O)C)C)OC)C)C)O)O)C=NN)/C
InChI
InChI=1S/C38H49N3O12/c1-16-11-10-12-17(2)37(49)41-28-23(15-40-39)32(46)25-26(33(28)47)31(45)21(6)35-27(25)36(48)38(8,53-35)51-14-13-24(50-9)18(3)34(52-22(7)42)20(5)30(44)19(4)29(16)43/h10-16,18-20,24,29-30,34,43-47H,39H2,1-9H3,(H,41,49)/b11-10+,14-13+,17-12-,40-15?/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
InChIKey
CLWWCUPSHIAKNS-PFNOLSFKSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-methanehydrazonoyl-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(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

739.3316 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.33888 264.0
[M+Na]+ 762.32082 269.7
[M-H]- 738.32432 259.8
[M+NH4]+ 757.36542 264.8
[M+K]+ 778.29476 258.0
[M+H-H2O]+ 722.32886 250.1
[M+HCOO]- 784.32980 266.1
[M+CH3COO]- 798.34545 268.9
[M+Na-2H]- 760.30627 270.3
[M]+ 739.33105 276.7
[M]- 739.33215 276.7
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