CID 5488537

3-carbomethoxy-rifamycin s

Structural Information

Molecular Formula
C40H34N2O8
SMILES
CC1=CC(=C2C3=C4C5=C6C(=C13)C(=CC(=C6C(=O)C7=C(C(=C(C(=C57)C8=C4C(=C(C(=C8O)C9CCCCN9)O)C2=O)O)C1CCCCN1)O)O)C)O
InChI
InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3
InChIKey
ROFJUMITFMRBRF-UHFFFAOYSA-N
Compound name
5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-di(piperidin-2-yl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

670.2315 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.23878 245.7
[M+Na]+ 693.22072 254.8
[M-H]- 669.22422 241.3
[M+NH4]+ 688.26532 249.0
[M+K]+ 709.19466 245.9
[M+H-H2O]+ 653.22876 236.4
[M+HCOO]- 715.22970 250.7
[M+CH3COO]- 729.24535 254.2
[M+Na-2H]- 691.20617 258.8
[M]+ 670.23095 270.2
[M]- 670.23205 270.2
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.