CID 135459782

4-aminosalicyl, rifamycin

Structural Information

Molecular Formula
C45H52N2O15
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)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)O)C=NC5=CC(=C(C=C5)C(=O)O)O)/C
InChI
InChI=1S/C45H52N2O15/c1-19-11-10-12-20(2)43(56)47-34-28(18-46-26-13-14-27(44(57)58)29(49)17-26)38(53)31-32(39(34)54)37(52)24(6)41-33(31)42(55)45(8,62-41)60-16-15-30(59-9)21(3)40(61-25(7)48)23(5)36(51)22(4)35(19)50/h10-19,21-23,30,35-36,40,49-54H,1-9H3,(H,47,56)(H,57,58)/b11-10+,16-15+,20-12-,46-18?/t19-,21+,22+,23+,30-,35-,36+,40+,45-/m0/s1
InChIKey
MWKQQOPZTYGDGQ-JIGGXGSUSA-N
Compound name
4-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.3368 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.34408 277.9
[M+Na]+ 883.32602 284.7
[M-H]- 859.32952 275.6
[M+NH4]+ 878.37062 279.5
[M+K]+ 899.29996 270.7
[M+H-H2O]+ 843.33406 263.7
[M+HCOO]- 905.33500 280.5
[M+CH3COO]- 919.35065 282.9
[M+Na-2H]- 881.31147 284.1
[M]+ 860.33625 293.4
[M]- 860.33735 293.4
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.