CID 135554501

3-formylrifamycin sb o-(2,4-dichlorobenzyl)oxime

Structural Information

Molecular Formula
C45H52Cl2N2O13
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/OCC5=C(C=C(C=C5)Cl)Cl)\C
InChI
InChI=1S/C45H52Cl2N2O13/c1-20-11-10-12-21(2)44(57)49-35-29(18-48-60-19-27-13-14-28(46)17-30(27)47)39(54)32-33(40(35)55)38(53)25(6)42-34(32)43(56)45(8,62-42)59-16-15-31(58-9)22(3)41(61-26(7)50)24(5)37(52)23(4)36(20)51/h10-18,20,22-24,31,36-37,41,51-55H,19H2,1-9H3,(H,49,57)/b11-10+,16-15+,21-12+,48-18+
InChIKey
HHDQKHDVAIVVHN-RLUKWPAWSA-N
Compound name
[(9E,19E,21E)-26-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]-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(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

898.28467 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.29195 261.3
[M+Na]+ 921.27389 269.2
[M-H]- 897.27739 259.2
[M+NH4]+ 916.31849 263.4
[M+K]+ 937.24783 254.8
[M+H-H2O]+ 881.28193 248.3
[M+HCOO]- 943.28287 264.8
[M+CH3COO]- 957.29852 267.5
[M+Na-2H]- 919.25934 269.4
[M]+ 898.28412 276.7
[M]- 898.28522 276.7
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.