CID 24892778

Rifamycin w-hemiacetal

Structural Information

Molecular Formula
C35H43NO11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC4O)C)O)/C)/C
InChI
InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1
InChIKey
NCODPHFFVLKXKM-UIYPQIFSSA-N
Compound name
(1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

653.2836 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.29088 276.4
[M+Na]+ 676.27282 283.5
[M-H]- 652.27632 270.6
[M+NH4]+ 671.31742 276.4
[M+K]+ 692.24676 264.8
[M+H-H2O]+ 636.28086 260.5
[M+HCOO]- 698.28180 277.6
[M+CH3COO]- 712.29745 280.2
[M+Na-2H]- 674.25827 279.0
[M]+ 653.28305 284.5
[M]- 653.28415 284.5
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