CID 154700015

Ns00117929

Structural Information

Molecular Formula
C47H63N3O12
SMILES
CC1C=C/C=C(/C(=O)CC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C\C(C(C(C(C(C(C1O)CO)O)C)OC(=O)C)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)\C
InChI
InChI=1S/C47H63N3O12/c1-23(2)21-50-17-15-47(16-18-50)48-37-30-20-32(53)24(3)12-11-13-25(4)39(54)31(22-51)40(55)27(6)43(61-29(8)52)26(5)33(59-10)14-19-60-46(9)45(58)36-34(38(37)49-47)35(42(30)57)41(56)28(7)44(36)62-46/h11-14,19,23,25-27,31,33,39-40,43,51,54-57H,15-18,20-22H2,1-10H3/b13-11?,19-14-,24-12+
InChIKey
AAWZSTHFADYVRC-ZCFOXJOFSA-N
Compound name
[(9Z,21E)-2,15,17,32-tetrahydroxy-16-(hydroxymethyl)-11-methoxy-3,7,12,14,18,22-hexamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-27,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.44116 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.44844 283.1
[M+Na]+ 884.43038 285.9
[M+NH4]+ 879.47498 284.4
[M+K]+ 900.40432 289.5
[M-H]- 860.43388 279.9
[M+Na-2H]- 882.41583 291.2
[M]+ 861.44061 283.1
[M]- 861.44171 283.1
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.