CID 135554496

Brn 5418838

Structural Information

Molecular Formula
C46H64N2O15
SMILES
CCCCOCCOCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N2)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C46H64N2O15/c1-11-12-17-58-19-20-59-21-22-61-47-23-31-36-41(54)34-33(40(31)53)35-43(29(7)39(34)52)63-46(9,44(35)55)60-18-16-32(57-10)26(4)42(62-30(8)49)28(6)38(51)27(5)37(50)24(2)14-13-15-25(3)45(56)48-36/h13-16,18,23-24,26-28,32,37-38,42,50-54H,11-12,17,19-22H2,1-10H3,(H,48,56)/b14-13+,18-16+,25-15+,47-23+
InChIKey
LSYKXUPTBOISHA-QEIILYRFSA-N
Compound name
[(9E,19E,21E)-26-[(E)-2-(2-butoxyethoxy)ethoxyiminomethyl]-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

884.43066 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.43794 283.7
[M+Na]+ 907.41988 289.2
[M-H]- 883.42338 279.7
[M+NH4]+ 902.46448 284.2
[M+K]+ 923.39382 275.2
[M+H-H2O]+ 867.42792 269.8
[M+HCOO]- 929.42886 285.1
[M+CH3COO]- 943.44451 287.5
[M+Na-2H]- 905.40533 288.4
[M]+ 884.43011 293.7
[M]- 884.43121 293.7
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.