CID 135459705

(trihydroxy-methoxy-heptamethyl-trioxo-1'-pentyl-spiro[[?]-4,4'-piperidine]yl) acetate

Structural Information

Molecular Formula
C47H64N4O11
SMILES
CCCCCN1CCC2(CC1)NC3=C4C5=C(C(=NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]6(C(=O)C4=C(O6)C(=C5O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)C3=N2)O
InChI
InChI=1S/C47H64N4O11/c1-11-12-13-20-51-21-18-47(19-22-51)49-35-32-33-40(55)29(7)43-34(32)44(57)46(9,62-43)60-23-17-31(59-10)26(4)42(61-30(8)52)28(6)39(54)27(5)38(53)24(2)15-14-16-25(3)45(58)48-37(41(33)56)36(35)50-47/h14-17,23-24,26-28,31,38-39,42,49,53-56H,11-13,18-22H2,1-10H3/b15-14+,23-17+,25-16-,48-37?/t24-,26+,27+,28+,31-,38-,39+,42+,46-/m0/s1
InChIKey
HRIYIKUMAUWWHD-SUYIPCRZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-1'-pentylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

860.45715 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.46443 288.2
[M+Na]+ 883.44637 295.1
[M-H]- 859.44987 282.5
[M+NH4]+ 878.49097 288.4
[M+K]+ 899.42031 280.0
[M+H-H2O]+ 843.45441 272.9
[M+HCOO]- 905.45535 289.2
[M+CH3COO]- 919.47100 291.4
[M+Na-2H]- 881.43182 283.1
[M]+ 860.45660 299.0
[M]- 860.45770 299.0
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.