CID 135554531

3-formylrifamycin sv o-(2-propynyl)oxime

Structural Information

Molecular Formula
C41H50N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OCC#C)\C
InChI
InChI=1S/C41H50N2O13/c1-11-16-54-42-18-26-31-36(49)29-28(35(26)48)30-38(24(7)34(29)47)56-41(9,39(30)50)53-17-15-27(52-10)21(4)37(55-25(8)44)23(6)33(46)22(5)32(45)19(2)13-12-14-20(3)40(51)43-31/h1,12-15,17-19,21-23,27,32-33,37,45-49H,16H2,2-10H3,(H,43,51)/b13-12+,17-15+,20-14+,42-18+
InChIKey
LKFNRYSRXFJAGZ-CFQHGCHSSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-prop-2-ynoxyiminomethyl]-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

778.3313 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.33858 283.3
[M+Na]+ 801.32052 287.5
[M-H]- 777.32402 274.5
[M+NH4]+ 796.36512 282.2
[M+K]+ 817.29446 274.7
[M+H-H2O]+ 761.32856 269.1
[M+HCOO]- 823.32950 283.1
[M+CH3COO]- 837.34515 285.4
[M+Na-2H]- 799.30597 285.1
[M]+ 778.33075 291.4
[M]- 778.33185 291.4
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.