CID 135459676

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-8-((e)-{(2e)-[(dipropylamino)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
C45H62N4O12
SMILES
CCCN(CCC)/C=N/N=C/C1=C2C(=C3C(=C1O)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]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C45H62N4O12/c1-12-18-49(19-13-2)22-47-46-21-30-35-40(55)33-32(39(30)54)34-42(28(8)38(33)53)61-45(10,43(34)56)59-20-17-31(58-11)25(5)41(60-29(9)50)27(7)37(52)26(6)36(51)23(3)15-14-16-24(4)44(57)48-35/h14-17,20-23,25-27,31,36-37,41,51-55H,12-13,18-19H2,1-11H3,(H,48,57)/b15-14+,20-17+,24-16-,46-21+,47-22+/t23-,25+,26+,27+,31-,36-,37+,41+,45-/m0/s1
InChIKey
PIQORJCMTKBCQM-YKGXXYEOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-(dipropylamino)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

850.4364 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.44368 279.8
[M+Na]+ 873.42562 285.2
[M-H]- 849.42912 276.5
[M+NH4]+ 868.47022 280.8
[M+K]+ 889.39956 272.5
[M+H-H2O]+ 833.43366 265.3
[M+HCOO]- 895.43460 281.8
[M+CH3COO]- 909.45025 284.2
[M+Na-2H]- 871.41107 288.6
[M]+ 850.43585 295.4
[M]- 850.43695 295.4
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.