CID 135554526

3-formylrifamycin sv o-(4-phenoxybutyl)oxime

Structural Information

Molecular Formula
C48H60N2O14
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OCCCCOC5=CC=CC=C5)\C
InChI
InChI=1S/C48H60N2O14/c1-25-16-15-17-26(2)47(58)50-38-33(24-49-62-22-14-13-21-60-32-18-11-10-12-19-32)42(55)35-36(43(38)56)41(54)30(6)45-37(35)46(57)48(8,64-45)61-23-20-34(59-9)27(3)44(63-31(7)51)29(5)40(53)28(4)39(25)52/h10-12,15-20,23-25,27-29,34,39-40,44,52-56H,13-14,21-22H2,1-9H3,(H,50,58)/b16-15+,23-20+,26-17+,49-24+
InChIKey
XYBDTTAVFVQQHY-VSDHPOHISA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-4-phenoxybutoxyiminomethyl]-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

888.4045 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.41178 291.3
[M+Na]+ 911.39372 297.0
[M+NH4]+ 906.43832 294.2
[M+K]+ 927.36766 300.9
[M-H]- 887.39722 291.7
[M+Na-2H]- 909.37917 298.0
[M]+ 888.40395 293.1
[M]- 888.40505 293.1
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.