CID 135554498

3-formylrifamycin sv o-(beta-carboxyphenethyl)oxime

Structural Information

Molecular Formula
C47H56N2O15
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/OCC(C5=CC=CC=C5)C(=O)O)\C
InChI
InChI=1S/C47H56N2O15/c1-22-14-13-15-23(2)45(57)49-36-30(20-48-62-21-31(46(58)59)29-16-11-10-12-17-29)40(54)33-34(41(36)55)39(53)27(6)43-35(33)44(56)47(8,64-43)61-19-18-32(60-9)24(3)42(63-28(7)50)26(5)38(52)25(4)37(22)51/h10-20,22,24-26,31-32,37-38,42,51-55H,21H2,1-9H3,(H,49,57)(H,58,59)/b14-13+,19-18+,23-15+,48-20+
InChIKey
BYWBOAMSLGOCRF-FKULIEDPSA-N
Compound name
3-[(E)-[(9E,19E,21E)-13-acetyloxy-2,15,17,27,29-pentahydroxy-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-26-yl]methylideneamino]oxy-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.36804 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.37532 290.2
[M+Na]+ 911.35726 296.5
[M+NH4]+ 906.40186 293.7
[M+K]+ 927.33120 300.5
[M-H]- 887.36076 291.2
[M+Na-2H]- 909.34271 298.5
[M]+ 888.36749 292.7
[M]- 888.36859 292.7
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.