CID 6450839

Nsc145611

Structural Information

Molecular Formula
C43H59N3O12
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)CN5CCN(CC5)C)/C
InChI
InChI=1S/C43H59N3O12/c1-21-12-11-13-22(2)42(54)44-33-28(20-46-17-15-45(9)16-18-46)37(51)30-31(38(33)52)36(50)26(6)40-32(30)41(53)43(8,58-40)56-19-14-29(55-10)23(3)39(57-27(7)47)25(5)35(49)24(4)34(21)48/h11-14,19,21,23-25,29,34-35,39,48-52H,15-18,20H2,1-10H3,(H,44,54)/b12-11+,19-14+,22-13-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
JIJQRBWJNKPMEO-HFPPIBCESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)methyl]-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

809.40985 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.41713 279.5
[M+Na]+ 832.39907 285.2
[M-H]- 808.40257 273.0
[M+NH4]+ 827.44367 279.3
[M+K]+ 848.37301 269.8
[M+H-H2O]+ 792.40711 264.4
[M+HCOO]- 854.40805 280.3
[M+CH3COO]- 868.42370 282.8
[M+Na-2H]- 830.38452 279.0
[M]+ 809.40930 289.1
[M]- 809.41040 289.1
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.