CID 135957666

3-formylrifamycin sv o-geranyloxime

Structural Information

Molecular Formula
C48H64N2O13
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/OC/C=C(\C)/CCC=C(C)C)\C
InChI
InChI=1S/C48H64N2O13/c1-24(2)15-13-16-25(3)19-22-61-49-23-33-38-43(56)36-35(42(33)55)37-45(31(9)41(36)54)63-48(11,46(37)57)60-21-20-34(59-12)28(6)44(62-32(10)51)30(8)40(53)29(7)39(52)26(4)17-14-18-27(5)47(58)50-38/h14-15,17-21,23,26,28-30,34,39-40,44,52-56H,13,16,22H2,1-12H3,(H,50,58)/b17-14+,21-20+,25-19+,27-18+,49-23+
InChIKey
XJRLEKLKLRBMGN-YPCYVWBLSA-N
Compound name
[(9E,19E,21E)-26-[(E)-[(2E)-3,7-dimethylocta-2,6-dienoxy]iminomethyl]-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

876.44086 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.44814 282.5
[M+Na]+ 899.43008 288.1
[M-H]- 875.43358 280.0
[M+NH4]+ 894.47468 283.6
[M+K]+ 915.40402 273.6
[M+H-H2O]+ 859.43812 267.9
[M+HCOO]- 921.43906 284.5
[M+CH3COO]- 935.45471 286.9
[M+Na-2H]- 897.41553 289.0
[M]+ 876.44031 297.1
[M]- 876.44141 297.1
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.