CID 172943814

[(8s,10e,12s,13r,14s,15r,16r,17r,18s,19s,20e,22z)-2,16,18,28,30-pentahydroxy-12-methoxy-3,8,13,15,17,19,23-heptamethyl-27-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-7,24-dioxo-6,9,31-trioxa-25-azatetracyclo[24.3.1.14,8.05,29]hentriaconta-1(30),2,4,10,20,22,26,28-octaen-14-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=C3OC(=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/N5CCN(CC5)C)/C
InChI
InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)41(54)45-32-28(20-44-47-17-15-46(9)16-18-47)36(52)31-30(37(32)53)35(51)26(6)39-40(31)59-42(55)43(8,60-39)57-19-14-29(56-10)23(3)38(58-27(7)48)25(5)34(50)24(4)33(21)49/h11-14,19-21,23-25,29,33-34,38,49-53H,15-18H2,1-10H3,(H,45,54)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,33-,34+,38+,43-/m0/s1
InChIKey
LLHIXDKVRCRLOH-JSTYYALNSA-N
Compound name
[(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,28,30-pentahydroxy-12-methoxy-3,8,13,15,17,19,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-7,24-dioxo-6,9,31-trioxa-25-azatetracyclo[24.3.1.14,8.05,29]hentriaconta-1(30),2,4,10,20,22,26,28-octaen-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.4 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.407276 283.1
[M+Na]+ 861.389218 290.6
[M-H]- 837.392724 276.9
[M+NH4]+ 856.433823 283.2
[M+K]+ 877.363158 269.7
[M+H-H2O]+ 821.397260 270.1
[M+HCOO]- 883.398201 284.2
[M+CH3COO]- 897.413851 286.3
[M+Na-2H]- 859.374666 286.0
[M]+ 838.39945142 293.3
[M]- 838.40054858 293.3
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.