CID 5278455

Chembl447570

Structural Information

Molecular Formula
C44H60N4O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)OC)C)C5=NC6(CC[N+](CC6)(CC(C)C)[O-])N=C25)O)/C
InChI
InChI=1S/C44H60N4O11/c1-21(2)20-48(56)17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,59-40)58-19-14-28(57-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,49-53H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13-/t22-,24+,25+,26-,28-,35-,36+,37+,43-,44?,48?/m0/s1
InChIKey
UAUINAPCSSTRPQ-XGGSAYMRSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxidospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidin-1-ium]-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.42584 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.433116 259.9
[M+Na]+ 843.415058 269.1
[M-H]- 819.418564 256.7
[M+NH4]+ 838.459663 262.6
[M+K]+ 859.388998 253.0
[M+H-H2O]+ 803.423100 242.8
[M+HCOO]- 865.424041 263.8
[M+CH3COO]- 879.439691 267.1
[M+Na-2H]- 841.400506 271.8
[M]+ 820.42529142 285.6
[M]- 820.42638858 285.6
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.