CID 172920793

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

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@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5O)C)/C
InChI
InChI=1S/C43H58N4O13/c1-20-12-11-13-21(2)42(56)45-33-27(18-44-47-16-15-46(9)19-29(47)49)37(53)30-31(38(33)54)36(52)25(6)40-32(30)41(55)43(8,60-40)58-17-14-28(57-10)22(3)39(59-26(7)48)24(5)35(51)23(4)34(20)50/h11-14,17-18,20,22-24,28-29,34-35,39,49-54H,15-16,19H2,1-10H3,(H,45,56)/b12-11+,17-14+,21-13-,44-18+/t20-,22+,23+,24+,28-,29?,34-,35+,39+,43-/m0/s1
InChIKey
XKZMQENOHRHXKN-MRXGQSGJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[(E)-(2-hydroxy-4-methylpiperazin-1-yl)iminomethyl]-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

0
References

0
Patents

838.4 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.407276 280.1
[M+Na]+ 861.389218 285.4
[M-H]- 837.392724 273.5
[M+NH4]+ 856.433823 279.8
[M+K]+ 877.363158 270.8
[M+H-H2O]+ 821.397260 265.2
[M+HCOO]- 883.398201 280.8
[M+CH3COO]- 897.413851 283.2
[M+Na-2H]- 859.374666 281.3
[M]+ 838.39945142 290.2
[M]- 838.40054858 290.2
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.