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

1
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 264.4
[M+Na]+ 763.30482 270.1
[M-H]- 739.30832 260.3
[M+NH4]+ 758.34942 265.1
[M+K]+ 779.27876 257.5
[M+H-H2O]+ 723.31286 250.7
[M+HCOO]- 785.31380 266.4
[M+CH3COO]- 799.32945 269.2
[M+Na-2H]- 761.29027 268.9
[M]+ 740.31505 275.3
[M]- 740.31615 275.3
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

patents stripe