CID 135511053

3'-tert-butyldimethylsilyloxybenzoxazinorifamycin

Structural Information

Molecular Formula
C49H62N2O13Si
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4=C(O3)C=CC=C4O[Si](C)(C)C(C)(C)C)C5=C6C(=C(C(=O)C5=C2O)C)O[C@@](C6=O)(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
InChI
InChI=1S/C49H62N2O13Si/c1-23-17-15-18-24(2)47(58)51-38-42(56)34-33(37-45(38)62-31-19-16-20-32(36(31)50-37)64-65(13,14)48(8,9)10)35-44(28(6)41(34)55)63-49(11,46(35)57)60-22-21-30(59-12)25(3)43(61-29(7)52)27(5)40(54)26(4)39(23)53/h15-23,25-27,30,39-40,43,53-54,56H,1-14H3,(H,51,58)/b17-15+,22-21+,24-18-/t23-,25+,26+,27+,30-,39-,40+,43+,49-/m0/s1
InChIKey
NWDPNGKZZPDMHM-LYLVAPNMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-32-[tert-butyl(dimethyl)silyl]oxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

914.4021 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.40938 284.2
[M+Na]+ 937.39132 293.7
[M-H]- 913.39482 283.5
[M+NH4]+ 932.43592 287.0
[M+K]+ 953.36526 274.1
[M+H-H2O]+ 897.39936 268.1
[M+HCOO]- 959.40030 287.9
[M+CH3COO]- 973.41595 290.6
[M+Na-2H]- 935.37677 296.4
[M]+ 914.40155 304.6
[M]- 914.40265 304.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe