CID 12889622

3-aminorifamycin s

Structural Information

Molecular Formula
C37H46N2O12
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)N)/C
InChI
InChI=1S/C37H46N2O12/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/h10-15,17-19,22,28-29,33,41-43H,38H2,1-9H3,(H,39,47)/b11-10+,14-13+,16-12-/t15-,17+,18+,19+,22-,28-,29+,33+,37-/m0/s1
InChIKey
SMPJCQGFZSDIHE-GVDHMVJUSA-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),2,4,9,19,21,25-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

710.30505 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.31233 263.9
[M+Na]+ 733.29427 269.3
[M-H]- 709.29777 259.8
[M+NH4]+ 728.33887 264.5
[M+K]+ 749.26821 256.6
[M+H-H2O]+ 693.30231 250.1
[M+HCOO]- 755.30325 265.9
[M+CH3COO]- 769.31890 268.7
[M+Na-2H]- 731.27972 268.2
[M]+ 710.30450 274.5
[M]- 710.30560 274.5
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

patents stripe