CID 135554524

3-formylrifamycin sv oxime

Structural Information

Molecular Formula
C38H48N2O13
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=N/O)\C
InChI
InChI=1S/C38H48N2O13/c1-16-11-10-12-17(2)37(48)40-28-23(15-39-49)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,53-35)51-14-13-24(50-9)18(3)34(52-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46,49H,1-9H3,(H,40,48)/b11-10+,14-13+,17-12+,39-15+/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
InChIKey
MTDHGAMVNZGOBI-WYGSVCPZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(E)-hydroxyiminomethyl]-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

0
References

0
Patents

740.3156 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.32288 268.1
[M+Na]+ 763.30482 273.5
[M+NH4]+ 758.34942 270.6
[M+K]+ 779.27876 277.9
[M-H]- 739.30832 267.6
[M+Na-2H]- 761.29027 273.9
[M]+ 740.31505 269.3
[M]- 740.31615 269.3
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.