CID 172943920

[(7s,9e,11s,12r,13r,15r,16r,17s,18s,19e,21z)-2,14,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-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

Structural Information

Molecular Formula
C43H58N4O13
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([C@@H]([C@@H]([C@H]1O)C)O)(C)O)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C
InChI
InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)41(55)45-32-27(20-44-47-17-15-46(9)16-18-47)35(51)29-30(36(32)52)34(50)24(4)37-31(29)39(54)43(8,60-37)58-19-14-28(57-10)23(3)40(59-26(6)48)42(7,56)38(53)25(5)33(21)49/h11-14,19-21,23,25,28,33,38,40,49-53,56H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,25+,28-,33-,38+,40+,42?,43-/m0/s1
InChIKey
UREOZVVNMWORQO-MRYXANOESA-N
Compound name
[(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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

0
References

0
Patents

838.4 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.407276 279.8
[M+Na]+ 861.389218 285.2
[M-H]- 837.392724 273.2
[M+NH4]+ 856.433823 279.4
[M+K]+ 877.363158 269.6
[M+H-H2O]+ 821.397260 264.6
[M+HCOO]- 883.398201 280.4
[M+CH3COO]- 897.413851 282.9
[M+Na-2H]- 859.374666 280.8
[M]+ 838.39945142 289.6
[M]- 838.40054858 289.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.