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 285.2
[M+Na]+ 911.39372 292.0
[M-H]- 887.39722 282.3
[M+NH4]+ 906.43832 286.5
[M+K]+ 927.36766 277.6
[M+H-H2O]+ 871.40176 270.3
[M+HCOO]- 933.40270 287.3
[M+CH3COO]- 947.41835 289.6
[M+Na-2H]- 909.37917 290.2
[M]+ 888.40395 299.5
[M]- 888.40505 299.5
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.