CID 135459678

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-8-[(e)-((2e)-{[benzyl(methyl)amino]methylene}hydrazono)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
C47H58N4O12
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/N(C)CC5=CC=CC=C5)/C
InChI
InChI=1S/C47H58N4O12/c1-24-15-14-16-25(2)46(59)50-37-32(21-48-49-23-51(9)22-31-17-12-11-13-18-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-20-19-33(60-10)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h11-21,23-24,26-28,33,38-39,43,53-57H,22H2,1-10H3,(H,50,59)/b15-14+,20-19+,25-16-,48-21+,49-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
InChIKey
HBFRAYIEEQVGGL-ZCMZSFCTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-[benzyl(methyl)amino]methylidenehydrazinylidene]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

870.40515 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.41243 282.4
[M+Na]+ 893.39437 288.8
[M-H]- 869.39787 280.0
[M+NH4]+ 888.43897 284.0
[M+K]+ 909.36831 275.7
[M+H-H2O]+ 853.40241 267.0
[M+HCOO]- 915.40335 284.8
[M+CH3COO]- 929.41900 287.1
[M+Na-2H]- 891.37982 291.2
[M]+ 870.40460 301.3
[M]- 870.40570 301.3
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.