CID 6450866

Rifamycin, 3-((2-((aminoiminomethyl)amino)ethyl)thio)-

Structural Information

Molecular Formula
C40H54N4O12S
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(=C2SCCN=C(N)N)O)O)/C
InChI
InChI=1S/C40H54N4O12S/c1-17-11-10-12-18(2)38(52)44-28-32(49)26-25(33(50)36(28)57-16-14-43-39(41)42)27-35(22(6)31(26)48)56-40(8,37(27)51)54-15-13-24(53-9)19(3)34(55-23(7)45)21(5)30(47)20(4)29(17)46/h10-13,15,17,19-21,24,29-30,34,46-50H,14,16H2,1-9H3,(H,44,52)(H4,41,42,43)/b11-10+,15-13+,18-12-/t17-,19+,20+,21+,24-,29-,30+,34+,40-/m0/s1
InChIKey
JANVVCQPABHELP-ZLOQRVKUSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[2-(diaminomethylideneamino)ethylsulfanyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

814.3459 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.35318 264.6
[M+Na]+ 837.33512 271.4
[M-H]- 813.33862 261.3
[M+NH4]+ 832.37972 266.4
[M+K]+ 853.30906 260.1
[M+H-H2O]+ 797.34316 251.3
[M+HCOO]- 859.34410 267.6
[M+CH3COO]- 873.35975 270.3
[M+Na-2H]- 835.32057 274.4
[M]+ 814.34535 283.5
[M]- 814.34645 283.5
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.