CID 135554500

3-formylrifamycin sv o-(5,6-dibromohexyl)oxime

Structural Information

Molecular Formula
C44H58Br2N2O13
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/OCCCCC(CBr)Br)\C
InChI
InChI=1S/C44H58Br2N2O13/c1-21-13-12-14-22(2)43(56)48-34-29(20-47-59-17-11-10-15-28(46)19-45)38(53)31-32(39(34)54)37(52)26(6)41-33(31)42(55)44(8,61-41)58-18-16-30(57-9)23(3)40(60-27(7)49)25(5)36(51)24(4)35(21)50/h12-14,16,18,20-21,23-25,28,30,35-36,40,50-54H,10-11,15,17,19H2,1-9H3,(H,48,56)/b13-12+,18-16+,22-14+,47-20+
InChIKey
NXCVVWMRQFMOHH-ZYRATJCPSA-N
Compound name
[(9E,19E,21E)-26-[(E)-5,6-dibromohexoxyiminomethyl]-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-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.2306 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.23788 293.7
[M+Na]+ 1003.2198 297.9
[M-H]- 979.22332 291.1
[M+NH4]+ 998.26442 294.1
[M+K]+ 1019.1938 287.1
[M+H-H2O]+ 963.22786 282.6
[M+HCOO]- 1025.2288 294.8
[M+CH3COO]- 1039.2445 296.5
[M+Na-2H]- 1001.2053 297.6
[M]+ 980.23005 302.2
[M]- 980.23115 302.2
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.