CID 135459704

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

Structural Information

Molecular Formula
C46H62N4O11
SMILES
CCCCN1CCC2(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/C46H62N4O11/c1-11-12-19-50-20-17-46(18-21-50)48-34-31-32-39(54)28(7)42-33(31)43(56)45(9,61-42)59-22-16-30(58-10)25(4)41(60-29(8)51)27(6)38(53)26(5)37(52)23(2)14-13-15-24(3)44(57)47-36(40(32)55)35(34)49-46/h13-16,22-23,25-27,30,37-38,41,48,52-55H,11-12,17-21H2,1-10H3/b14-13+,22-16+,24-15-,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
InChIKey
ZSAMOLIEGLSKAH-MVQIOFTGSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-1'-butyl-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

846.4415 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.44878 286.3
[M+Na]+ 869.43072 293.1
[M-H]- 845.43422 280.5
[M+NH4]+ 864.47532 286.5
[M+K]+ 885.40466 278.2
[M+H-H2O]+ 829.43876 271.0
[M+HCOO]- 891.43970 287.3
[M+CH3COO]- 905.45535 289.5
[M+Na-2H]- 867.41617 281.1
[M]+ 846.44095 297.0
[M]- 846.44205 297.0
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.