CID 6476622

Rifamycin s, 4-amino

Structural Information

Molecular Formula
C37H48N2O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2C(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)N)/C
InChI
InChI=1S/C37H48N2O12/c1-15-11-10-12-16(2)36(47)39-27-26(38)31(44)23-24(32(27)45)30(43)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)40)19(5)29(42)18(4)28(15)41/h10-15,17-19,22,26-29,33,41-43H,38H2,1-9H3,(H,39,47)/b11-10+,14-13+,16-12-/t15-,17+,18+,19+,22-,26?,27?,28-,29+,33+,37-/m0/s1
InChIKey
MAPXPDDDOUNERH-WOSMSIMBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-amino-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-hexaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.32074 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.32802 265.7
[M+Na]+ 735.30996 270.7
[M-H]- 711.31346 261.2
[M+NH4]+ 730.35456 266.0
[M+K]+ 751.28390 258.3
[M+H-H2O]+ 695.31800 251.9
[M+HCOO]- 757.31894 267.4
[M+CH3COO]- 771.33459 270.2
[M+Na-2H]- 733.29541 269.9
[M]+ 712.32019 275.2
[M]- 712.32129 275.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.