CID 135448974

3'-hydroxy-5'-pyrrolidinbenzoxazinorifamycin

Structural Information

Molecular Formula
C47H55N3O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(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)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCCC7)O3)/C
InChI
InChI=1S/C47H55N3O13/c1-21-13-12-14-22(2)46(58)49-37-41(56)33-32(36-44(37)62-31-20-28(50-16-10-11-17-50)19-29(52)35(31)48-36)34-43(26(6)40(33)55)63-47(8,45(34)57)60-18-15-30(59-9)23(3)42(61-27(7)51)25(5)39(54)24(4)38(21)53/h12-15,18-21,23-25,30,38-39,42,53-55,57H,10-11,16-17H2,1-9H3,(H,49,58)/b13-12+,18-15+,22-14-/t21-,23+,24+,25+,30-,38-,39+,42+,47-/m0/s1
InChIKey
DKKCFUIPAGWNLA-DZBBFPJVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-30-pyrrolidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

869.3735 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.38078 271.5
[M+Na]+ 892.36272 280.4
[M-H]- 868.36622 269.6
[M+NH4]+ 887.40732 274.1
[M+K]+ 908.33666 266.5
[M+H-H2O]+ 852.37076 255.4
[M+HCOO]- 914.37170 275.1
[M+CH3COO]- 928.38735 278.0
[M+Na-2H]- 890.34817 278.9
[M]+ 869.37295 291.7
[M]- 869.37405 291.7
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

No patent data available for this compound.