CID 135459702

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

Structural Information

Molecular Formula
C44H58N4O11
SMILES
CCN1CCC2(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/C44H58N4O11/c1-11-48-18-16-44(17-19-48)46-32-29-30-37(52)26(7)40-31(29)41(54)43(9,59-40)57-20-15-28(56-10)23(4)39(58-27(8)49)25(6)36(51)24(5)35(50)21(2)13-12-14-22(3)42(55)45-34(38(30)53)33(32)47-44/h12-15,20-21,23-25,28,35-36,39,46,50-53H,11,16-19H2,1-10H3/b13-12+,20-15+,22-14-,45-34?/t21-,23+,24+,25+,28-,35-,36+,39+,43-/m0/s1
InChIKey
IZDOPBLCYNMVQN-IFGCGCPYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-1'-ethyl-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

2
References

0
Patents

818.4102 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.41748 282.4
[M+Na]+ 841.39942 289.2
[M-H]- 817.40292 276.6
[M+NH4]+ 836.44402 282.6
[M+K]+ 857.37336 274.5
[M+H-H2O]+ 801.40746 267.2
[M+HCOO]- 863.40840 283.5
[M+CH3COO]- 877.42405 285.8
[M+Na-2H]- 839.38487 277.0
[M]+ 818.40965 293.0
[M]- 818.41075 293.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.