CID 6444772

3-(cyclohexylamino)rifamycin

Structural Information

Molecular Formula
C43H58N2O12
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2NC5CCCCC5)O)O)\C
InChI
InChI=1S/C43H58N2O12/c1-20-14-13-15-21(2)42(53)45-33-32(44-27-16-11-10-12-17-27)37(50)29-30(38(33)51)36(49)25(6)40-31(29)41(52)43(8,57-40)55-19-18-28(54-9)22(3)39(56-26(7)46)24(5)35(48)23(4)34(20)47/h13-15,18-20,22-24,27-28,34-35,39,44,47-51H,10-12,16-17H2,1-9H3,(H,45,53)/b14-13+,19-18+,21-15+
InChIKey
GKRCQUKZYTYRNV-OXLDVIQTSA-N
Compound name
[(9E,19E,21E)-26-(cyclohexylamino)-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

794.399 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.40628 278.8
[M+Na]+ 817.38822 284.6
[M-H]- 793.39172 274.5
[M+NH4]+ 812.43282 279.5
[M+K]+ 833.36216 272.4
[M+H-H2O]+ 777.39626 263.8
[M+HCOO]- 839.39720 280.5
[M+CH3COO]- 853.41285 283.0
[M+Na-2H]- 815.37367 283.7
[M]+ 794.39845 290.7
[M]- 794.39955 290.7
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.