CID 16072411

21,23-diacetyl-2-(n-hydro)-15-methoxyrifamycin s

Structural Information

Molecular Formula
C42H53NO15
SMILES
CC1=C(C2=C(C(=O)C=C(C2=O)N)C3=C1O[C@](C3=O)(C)O/C=C/[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC)O
InChI
InChI=1S/C42H53NO15/c1-19(14-13-15-20(2)41(51)53-12)36(55-25(7)44)23(5)38(57-27(9)46)24(6)37(56-26(8)45)21(3)30(52-11)16-17-54-42(10)40(50)33-31-29(47)18-28(43)35(49)32(31)34(48)22(4)39(33)58-42/h13-19,21,23-24,30,36-38,48H,43H2,1-12H3/b14-13+,17-16+,20-15-/t19-,21+,23+,24-,30-,36-,37+,38+,42-/m0/s1
InChIKey
PLKGBXSEXVZTDQ-ZHJFBMHUSA-N
Compound name
methyl (2Z,4E,6S,7S,8R,9R,10S,11R,12R,13S,14E)-7,9,11-triacetyloxy-15-[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-2-yl]oxy-13-methoxy-2,6,8,10,12-pentamethylpentadeca-2,4,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.3415 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.34878 258.9
[M+Na]+ 834.33072 259.8
[M-H]- 810.33422 266.8
[M+NH4]+ 829.37532 262.5
[M+K]+ 850.30466 249.7
[M+H-H2O]+ 794.33876 243.9
[M+HCOO]- 856.33970 263.8
[M+CH3COO]- 870.35535 306.7
[M+Na-2H]- 832.31617 287.3
[M]+ 811.34095 289.3
[M]- 811.34205 289.3
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.