CID 135459703

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

Structural Information

Molecular Formula
C45H60N4O11
SMILES
CCCN1CCC2(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/C45H60N4O11/c1-11-18-49-19-16-45(17-20-49)47-33-30-31-38(53)27(7)41-32(30)42(55)44(9,60-41)58-21-15-29(57-10)24(4)40(59-28(8)50)26(6)37(52)25(5)36(51)22(2)13-12-14-23(3)43(56)46-35(39(31)54)34(33)48-45/h12-15,21-22,24-26,29,36-37,40,47,51-54H,11,16-20H2,1-10H3/b13-12+,21-15+,23-14-,46-35?/t22-,24+,25+,26+,29-,36-,37+,40+,44-/m0/s1
InChIKey
WGJJHCHIIIQECM-DLALKDMQSA-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'-propylspiro[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

832.42584 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.43312 284.3
[M+Na]+ 855.41506 291.2
[M-H]- 831.41856 278.5
[M+NH4]+ 850.45966 284.5
[M+K]+ 871.38900 276.3
[M+H-H2O]+ 815.42310 269.1
[M+HCOO]- 877.42404 285.4
[M+CH3COO]- 891.43969 287.6
[M+Na-2H]- 853.40051 279.1
[M]+ 832.42529 295.0
[M]- 832.42639 295.0
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.