CID 172943926

[(7r,12r,13s,14s,15r,16r,17r,18s,19s,20e,22z)-2,16,18,28,30-pentahydroxy-12-methoxy-3,7,13,15,17,19,23-heptamethyl-27-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,10,31-trioxa-25-azapentacyclo[24.3.1.14,7.05,29.09,11]hentriaconta-1(30),2,4,20,22,26,28-heptaen-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=C3C(=O)[C@](O4)(OC5C(O5)[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/N6CCN(CC6)C)/C
InChI
InChI=1S/C43H58N4O13/c1-19-12-11-13-20(2)41(55)45-30-26(18-44-47-16-14-46(9)15-17-47)34(52)27-28(35(30)53)33(51)23(5)37-29(27)40(54)43(8,59-37)60-42-39(58-42)38(56-10)24(6)36(57-25(7)48)22(4)32(50)21(3)31(19)49/h11-13,18-19,21-22,24,31-32,36,38-39,42,49-53H,14-17H2,1-10H3,(H,45,55)/b12-11+,20-13-,44-18+/t19-,21+,22+,24-,31-,32+,36-,38+,39?,42?,43+/m0/s1
InChIKey
VAEHMDAEPHAMNE-SNMRRBSSSA-N
Compound name
[(7R,12R,13S,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,28,30-pentahydroxy-12-methoxy-3,7,13,15,17,19,23-heptamethyl-27-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,24-dioxo-8,10,31-trioxa-25-azapentacyclo[24.3.1.14,7.05,29.09,11]hentriaconta-1(30),2,4,20,22,26,28-heptaen-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.4 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.407276 259.8
[M+Na]+ 861.389218 266.6
[M-H]- 837.392724 253.9
[M+NH4]+ 856.433823 260.3
[M+K]+ 877.363158 252.7
[M+H-H2O]+ 821.397260 246.0
[M+HCOO]- 883.398201 261.7
[M+CH3COO]- 897.413851 264.5
[M+Na-2H]- 859.374666 264.7
[M]+ 838.39945142 269.7
[M]- 838.40054858 269.7
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.