CID 135554518

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

Structural Information

Molecular Formula
C41H54N2O14
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/OCCOC)\C
InChI
InChI=1S/C41H54N2O14/c1-19-12-11-13-20(2)40(51)43-31-26(18-42-55-17-16-52-9)35(48)28-29(36(31)49)34(47)24(6)38-30(28)39(50)41(8,57-38)54-15-14-27(53-10)21(3)37(56-25(7)44)23(5)33(46)22(4)32(19)45/h11-15,18-19,21-23,27,32-33,37,45-49H,16-17H2,1-10H3,(H,43,51)/b12-11+,15-14+,20-13+,42-18+
InChIKey
FHOPWQMRIGMPPU-CHSALYKUSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-2-methoxyethoxyiminomethyl]-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(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

798.3575 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.36478 272.6
[M+Na]+ 821.34672 278.3
[M-H]- 797.35022 268.6
[M+NH4]+ 816.39132 273.2
[M+K]+ 837.32066 264.8
[M+H-H2O]+ 781.35476 258.9
[M+HCOO]- 843.35570 274.4
[M+CH3COO]- 857.37135 277.0
[M+Na-2H]- 819.33217 277.1
[M]+ 798.35695 283.1
[M]- 798.35805 283.1
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.