CID 135459710

(7s,11s,13s,17s,18s,12r,14r,15r,16r)-34-(1,2-dimethylpropyl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1<4,7>.0<5,31>.0<26,30>]tritriacontane-28,4'-piperidine]a-1(31),2,4,9,19,21,25,29-octaen-13-yl acetate

Structural Information

Molecular Formula
C47H64N4O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)C(C)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/C47H64N4O11/c1-22(2)29(9)51-19-17-47(18-20-51)49-35-32-33-40(55)28(8)43-34(32)44(57)46(11,62-43)60-21-16-31(59-12)25(5)42(61-30(10)52)27(7)39(54)26(6)38(53)23(3)14-13-15-24(4)45(58)48-37(41(33)56)36(35)50-47/h13-16,21-23,25-27,29,31,38-39,42,49,53-56H,17-20H2,1-12H3/b14-13+,21-16+,24-15-,48-37?/t23-,25+,26+,27+,29?,31-,38-,39+,42+,46-/m0/s1
InChIKey
NTHATGCZOSCICP-HUIYDFHYSA-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-1'-(3-methylbutan-2-yl)-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

860.45715 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.46443 276.4
[M+Na]+ 883.44637 284.1
[M-H]- 859.44987 272.9
[M+NH4]+ 878.49097 277.7
[M+K]+ 899.42031 267.1
[M+H-H2O]+ 843.45441 256.4
[M+HCOO]- 905.45535 278.6
[M+CH3COO]- 919.47100 281.4
[M+Na-2H]- 881.43182 281.6
[M]+ 860.45660 294.2
[M]- 860.45770 294.2
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.