CID 6451033

3-(o-5''-(thymidine)2'-succinyloxyethylthio)rifamycin s

Structural Information

Molecular Formula
C53H65N3O20S
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(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)O)SCCOC(=O)CCC(=O)OC[C@@H]5C(C[C@@H](O5)N6C=C(C(=O)NC6=O)C)O)/C
InChI
InChI=1S/C53H65N3O20S/c1-23-12-11-13-24(2)50(67)54-40-44(64)38-37(45(65)48(40)77-19-18-71-35(59)14-15-36(60)72-22-33-31(58)20-34(75-33)56-21-25(3)51(68)55-52(56)69)39-47(29(7)43(38)63)76-53(9,49(39)66)73-17-16-32(70-10)26(4)46(74-30(8)57)28(6)42(62)27(5)41(23)61/h11-13,16-17,21,23,26-28,31-34,41-42,46,58,61-63H,14-15,18-20,22H2,1-10H3,(H,54,67)(H,55,68,69)/b12-11+,17-16+,24-13-/t23-,26+,27+,28+,31?,32-,33+,34+,41-,42+,46+,53-/m0/s1
InChIKey
PTKCNQZTWYOMIC-CEIIIIIZSA-N
Compound name
1-O-[2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]sulfanyl]ethyl] 4-O-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1095.3882 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1096.3955 280.1
[M+Na]+ 1118.3774 287.2
[M-H]- 1094.3809 278.1
[M+NH4]+ 1113.4220 281.8
[M+K]+ 1134.3514 272.6
[M+H-H2O]+ 1078.3855 268.9
[M+HCOO]- 1140.3864 282.7
[M+CH3COO]- 1154.4021 285.0
[M+Na-2H]- 1116.3629 283.3
[M]+ 1095.3877 295.7
[M]- 1095.3887 295.7
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.