CID 6474031

Chembl5086467

Structural Information

Molecular Formula
C45H56N2O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)CNCC5=CC=CC=C5)/C
InChI
InChI=1S/C45H56N2O12/c1-22-14-13-15-23(2)44(55)47-35-30(21-46-20-29-16-11-10-12-17-29)39(52)32-33(40(35)53)38(51)27(6)42-34(32)43(54)45(8,59-42)57-19-18-31(56-9)24(3)41(58-28(7)48)26(5)37(50)25(4)36(22)49/h10-19,22,24-26,31,36-37,41,46,49-53H,20-21H2,1-9H3,(H,47,55)/b14-13+,19-18+,23-15-/t22-,24+,25+,26+,31-,36-,37+,41+,45-/m0/s1
InChIKey
HHBUXHGNFGUEFR-HWLOOKHUSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(benzylamino)methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

816.3833 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.39058 277.2
[M+Na]+ 839.37252 284.4
[M-H]- 815.37602 274.2
[M+NH4]+ 834.41712 278.7
[M+K]+ 855.34646 270.9
[M+H-H2O]+ 799.38056 262.3
[M+HCOO]- 861.38150 279.8
[M+CH3COO]- 875.39715 282.2
[M+Na-2H]- 837.35797 282.5
[M]+ 816.38275 292.6
[M]- 816.38385 292.6
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.