CID 6450860

Rifamycin, 3-((1-pyrrolidinylmethyl)thio)-

Structural Information

Molecular Formula
C42H56N2O12S
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=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(=C2SCN5CCCC5)O)O)/C
InChI
InChI=1S/C42H56N2O12S/c1-20-13-12-14-21(2)41(52)43-31-35(49)29-28(36(50)39(31)57-19-44-16-10-11-17-44)30-38(25(6)34(29)48)56-42(8,40(30)51)54-18-15-27(53-9)22(3)37(55-26(7)45)24(5)33(47)23(4)32(20)46/h12-15,18,20,22-24,27,32-33,37,46-50H,10-11,16-17,19H2,1-9H3,(H,43,52)/b13-12+,18-15+,21-14-/t20-,22+,23+,24+,27-,32-,33+,37+,42-/m0/s1
InChIKey
BLDRBWAFMLTIOA-WHPTZXDASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(pyrrolidin-1-ylmethylsulfanyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.3554 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.36268 271.7
[M+Na]+ 835.34462 279.5
[M-H]- 811.34812 268.2
[M+NH4]+ 830.38922 273.2
[M+K]+ 851.31856 267.3
[M+H-H2O]+ 795.35266 257.8
[M+HCOO]- 857.35360 274.3
[M+CH3COO]- 871.36925 276.8
[M+Na-2H]- 833.33007 271.4
[M]+ 812.35485 284.8
[M]- 812.35595 284.8
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.