CID 135430508

3'-hydroxy-5'-(4-methyl-perhydro-1,4-diazepin-1-yl)benzoxazinorifamycin

Structural Information

Molecular Formula
C49H60N4O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(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)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCCN(CC7)C)O3)/C
InChI
InChI=1S/C49H60N4O13/c1-23-13-11-14-24(2)48(61)51-39-43(59)35-34(38-46(39)65-33-22-30(21-31(55)37(33)50-38)53-17-12-16-52(9)18-19-53)36-45(28(6)42(35)58)66-49(8,47(36)60)63-20-15-32(62-10)25(3)44(64-29(7)54)27(5)41(57)26(4)40(23)56/h11,13-15,20-23,25-27,32,40-41,44,56-58,60H,12,16-19H2,1-10H3,(H,51,61)/b13-11+,20-15+,24-14-/t23-,25+,26+,27+,32-,40-,41+,44+,49-/m0/s1
InChIKey
LAZDHOORRPPJMC-RMQOHOEDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(4-methyl-1,4-diazepan-1-yl)-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

912.4157 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.42298 269.7
[M+Na]+ 935.40492 271.8
[M-H]- 911.40842 262.1
[M+NH4]+ 930.44952 267.8
[M+K]+ 951.37886 245.6
[M+H-H2O]+ 895.41296 249.6
[M+HCOO]- 957.41390 268.9
[M+CH3COO]- 971.42955 271.9
[M+Na-2H]- 933.39037 275.1
[M]+ 912.41515 285.1
[M]- 912.41625 285.1
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.