CID 135459682

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-8-{(e)-[(2e)-benzylidenehydrazono]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-yl acetate

Structural Information

Molecular Formula
C45H53N3O12
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/N=C/C5=CC=CC=C5)/C
InChI
InChI=1S/C45H53N3O12/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/h10-22,24-26,31,36-37,41,50-54H,1-9H3,(H,48,56)/b14-13+,19-18+,23-15-,46-20+,47-21+/t22-,24+,25+,26+,31-,36-,37+,41+,45-/m0/s1
InChIKey
UVJRCVOIYXXFCZ-BUNNZQOLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-benzylidenehydrazinylidene]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

827.3629 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.37018 277.4
[M+Na]+ 850.35212 284.1
[M-H]- 826.35562 274.5
[M+NH4]+ 845.39672 278.8
[M+K]+ 866.32606 270.8
[M+H-H2O]+ 810.36016 262.3
[M+HCOO]- 872.36110 279.8
[M+CH3COO]- 886.37675 282.3
[M+Na-2H]- 848.33757 283.8
[M]+ 827.36235 293.7
[M]- 827.36345 293.7
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.