CID 135511297

2',5'-dimethylrifampin

Structural Information

Molecular Formula
C45H62N4O12
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=N/N5C(CN(CC5C)C)C)/C
InChI
InChI=1S/C45H62N4O12/c1-21-14-13-15-22(2)44(57)47-35-30(18-46-49-23(3)19-48(11)20-24(49)4)39(54)32-33(40(35)55)38(53)28(8)42-34(32)43(56)45(10,61-42)59-17-16-31(58-12)25(5)41(60-29(9)50)27(7)37(52)26(6)36(21)51/h13-18,21,23-27,31,36-37,41,51-55H,19-20H2,1-12H3,(H,47,57)/b14-13+,17-16+,22-15-,46-18+/t21-,23?,24?,25+,26+,27+,31-,36-,37+,41+,45-/m0/s1
InChIKey
VOZQGTRAHCJFRT-PTWQFXENSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(2,4,6-trimethylpiperazin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.4364 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.44368 285.2
[M+Na]+ 873.42562 291.0
[M-H]- 849.42912 279.0
[M+NH4]+ 868.47022 285.2
[M+K]+ 889.39956 275.4
[M+H-H2O]+ 833.43366 270.5
[M+HCOO]- 895.43460 286.0
[M+CH3COO]- 909.45025 288.4
[M+Na-2H]- 871.41107 286.9
[M]+ 850.43585 296.4
[M]- 850.43695 296.4
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.