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]+ 821.43312 259.9
[M+Na]+ 843.41506 269.1
[M-H]- 819.41856 256.7
[M+NH4]+ 838.45966 262.6
[M+K]+ 859.38900 253.0
[M+H-H2O]+ 803.42310 242.8
[M+HCOO]- 865.42404 263.8
[M+CH3COO]- 879.43969 267.1
[M+Na-2H]- 841.40051 271.8
[M]+ 820.42529 285.6
[M]- 820.42639 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.