CID 135511286

Chembl4455914

Structural Information

Molecular Formula
C45H55N3O12
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)/C=N/NCC5=CC=CC=C5)/C
InChI
InChI=1S/C45H55N3O12/c1-22-14-13-15-23(2)44(56)48-35-30(21-47-46-20-29-16-11-10-12-17-29)39(53)32-33(40(35)54)38(52)27(6)42-34(32)43(55)45(8,60-42)58-19-18-31(57-9)24(3)41(59-28(7)49)26(5)37(51)25(4)36(22)50/h10-19,21-22,24-26,31,36-37,41,46,50-54H,20H2,1-9H3,(H,48,56)/b14-13+,19-18+,23-15-,47-21+/t22-,24+,25+,26+,31-,36-,37+,41+,45-/m0/s1
InChIKey
COCALWXQYHLWHD-MVMVDGQWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(benzylhydrazinylidene)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

2
References

0
Patents

829.3786 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.38588 277.3
[M+Na]+ 852.36782 284.1
[M-H]- 828.37132 274.2
[M+NH4]+ 847.41242 278.8
[M+K]+ 868.34176 271.2
[M+H-H2O]+ 812.37586 262.3
[M+HCOO]- 874.37680 279.7
[M+CH3COO]- 888.39245 282.2
[M+Na-2H]- 850.35327 284.0
[M]+ 829.37805 293.6
[M]- 829.37915 293.6
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.