CID 154699715

Ns00117914

Structural Information

Molecular Formula
C47H63N3O12
SMILES
CC1C(/C=C\OC2(C(=O)C3=C(O2)C(=C(C4=C3C5=NC6(CCN(CC6)CC(C)C)N=C5C(=C4O)CC(=O)/C(=C/C=CC(C(C(C(C(C1OC(=O)C)C)O)C)O)CO)/C)O)C)C)OC
InChI
InChI=1S/C47H63N3O12/c1-23(2)21-50-17-15-47(16-18-50)48-37-31-20-32(53)24(3)12-11-13-30(22-51)40(55)26(5)39(54)27(6)43(61-29(8)52)25(4)33(59-10)14-19-60-46(9)45(58)36-34(38(37)49-47)35(42(31)57)41(56)28(7)44(36)62-46/h11-14,19,23,25-27,30,33,39-40,43,51,54-57H,15-18,20-22H2,1-10H3/b13-11?,19-14-,24-12+
InChIKey
XCAPTMBHKWHZHF-ZCFOXJOFSA-N
Compound name
[(9Z,21E)-2,15,17,32-tetrahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-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
2
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 279.1
[M+Na]+ 884.43038 287.1
[M-H]- 860.43388 276.4
[M+NH4]+ 879.47498 280.7
[M+K]+ 900.40432 271.3
[M+H-H2O]+ 844.43842 259.8
[M+HCOO]- 906.43936 281.6
[M+CH3COO]- 920.45501 284.4
[M+Na-2H]- 882.41583 285.7
[M]+ 861.44061 295.1
[M]- 861.44171 295.1
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.