CID 135459711

(7s,11s,13s,17s,18s,12r,14r,15r,16r)-34-(ethylpropyl)-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
CCC(CC)N1CCC2(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/C47H64N4O11/c1-12-30(13-2)51-20-18-47(19-21-51)49-35-32-33-40(55)28(8)43-34(32)44(57)46(10,62-43)60-22-17-31(59-11)25(5)42(61-29(9)52)27(7)39(54)26(6)38(53)23(3)15-14-16-24(4)45(58)48-37(41(33)56)36(35)50-47/h14-17,22-23,25-27,30-31,38-39,42,49,53-56H,12-13,18-21H2,1-11H3/b15-14+,22-17+,24-16-,48-37?/t23-,25+,26+,27+,31-,38-,39+,42+,46-/m0/s1
InChIKey
JJSDTPGDDZCEJT-IFWPJBIJSA-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'-pentan-3-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

1
References

0
Patents

860.45715 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.46443 287.7
[M+Na]+ 883.44637 294.5
[M-H]- 859.44987 282.6
[M+NH4]+ 878.49097 288.1
[M+K]+ 899.42031 279.3
[M+H-H2O]+ 843.45441 272.3
[M+HCOO]- 905.45535 288.9
[M+CH3COO]- 919.47100 291.1
[M+Na-2H]- 881.43182 283.4
[M]+ 860.45660 300.1
[M]- 860.45770 300.1
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.