CID 135459708

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

Structural Information

Molecular Formula
C45H60N4O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)C(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)/C
InChI
InChI=1S/C45H60N4O11/c1-21(2)49-18-16-45(17-19-49)47-33-30-31-38(53)27(8)41-32(30)42(55)44(10,60-41)58-20-15-29(57-11)24(5)40(59-28(9)50)26(7)37(52)25(6)36(51)22(3)13-12-14-23(4)43(56)46-35(39(31)54)34(33)48-45/h12-15,20-22,24-26,29,36-37,40,47,51-54H,16-19H2,1-11H3/b13-12+,20-15+,23-14-,46-35?/t22-,24+,25+,26+,29-,36-,37+,40+,44-/m0/s1
InChIKey
RUPSQTIHXBRAHM-MDOPCEJQSA-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'-propan-2-ylspiro[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

832.42584 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.43312 271.5
[M+Na]+ 855.41506 279.3
[M-H]- 831.41856 267.2
[M+NH4]+ 850.45966 272.6
[M+K]+ 871.38900 262.8
[M+H-H2O]+ 815.42310 251.9
[M+HCOO]- 877.42404 273.6
[M+CH3COO]- 891.43969 276.6
[M+Na-2H]- 853.40051 275.6
[M]+ 832.42529 287.1
[M]- 832.42639 287.1
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.