CID 135459707

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

Structural Information

Molecular Formula
C49H68N4O11
SMILES
CCCCCCCN1CCC2(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/C49H68N4O11/c1-11-12-13-14-15-22-53-23-20-49(21-24-53)51-37-34-35-42(57)31(7)45-36(34)46(59)48(9,64-45)62-25-19-33(61-10)28(4)44(63-32(8)54)30(6)41(56)29(5)40(55)26(2)17-16-18-27(3)47(60)50-39(43(35)58)38(37)52-49/h16-19,25-26,28-30,33,40-41,44,51,55-58H,11-15,20-24H2,1-10H3/b17-16+,25-19+,27-18-,50-39?/t26-,28+,29+,30+,33-,40-,41+,44+,48-/m0/s1
InChIKey
KWSCIBMYOWIUKG-QOAYHXPOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-1'-heptyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[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

888.48846 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.49574 292.1
[M+Na]+ 911.47768 299.0
[M-H]- 887.48118 286.4
[M+NH4]+ 906.52228 292.3
[M+K]+ 927.45162 283.8
[M+H-H2O]+ 871.48572 276.7
[M+HCOO]- 933.48666 293.0
[M+CH3COO]- 947.50231 295.1
[M+Na-2H]- 909.46313 287.2
[M]+ 888.48791 303.0
[M]- 888.48901 303.0
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.