CID 154699751

Ns00117915

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)(C)O)/C)O)C)C)OC
InChI
InChI=1S/C47H63N3O12/c1-23(2)22-50-18-16-47(17-19-50)48-36-30-21-31(52)24(3)13-12-15-45(9,58)43(56)28(7)38(53)26(5)41(61-29(8)51)25(4)32(59-11)14-20-60-46(10)44(57)35-33(37(36)49-47)34(40(30)55)39(54)27(6)42(35)62-46/h12-15,20,23,25-26,28,32,38,41,43,53-56,58H,16-19,21-22H2,1-11H3/b15-12?,20-14-,24-13+
InChIKey
NPCFZNUOHYPOPT-FGGLYSIISA-N
Compound name
[(9Z,21E)-2,15,17,18,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.44844 275.3
[M+Na]+ 884.43038 283.6
[M-H]- 860.43388 273.1
[M+NH4]+ 879.47498 277.0
[M+K]+ 900.40432 266.3
[M+H-H2O]+ 844.43842 256.2
[M+HCOO]- 906.43936 278.0
[M+CH3COO]- 920.45501 280.9
[M+Na-2H]- 882.41583 282.4
[M]+ 861.44061 291.3
[M]- 861.44171 291.3
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.