CID 6476497

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-9-(1-piperazinyl)-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-yl acetate

Structural Information

Molecular Formula
C41H55N3O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=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)N5CCNCC5)/C
InChI
InChI=1S/C41H55N3O11/c1-20-11-10-12-21(2)40(51)43-27-19-28(44-16-14-42-15-17-44)30-31(36(27)49)35(48)25(6)38-32(30)39(50)41(8,55-38)53-18-13-29(52-9)22(3)37(54-26(7)45)24(5)34(47)23(4)33(20)46/h10-13,18-20,22-24,29,33-34,37,42,46-49H,14-17H2,1-9H3,(H,43,51)/b11-10+,18-13+,21-12-/t20-,22+,23+,24+,29-,33-,34+,37+,41-/m0/s1
InChIKey
SWAYDSGKKWXTKH-ZUKOXVLRSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-piperazin-1-yl-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

765.38367 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.39095 273.2
[M+Na]+ 788.37289 278.6
[M-H]- 764.37639 266.4
[M+NH4]+ 783.41749 272.8
[M+K]+ 804.34683 264.1
[M+H-H2O]+ 748.38093 257.4
[M+HCOO]- 810.38187 273.9
[M+CH3COO]- 824.39752 276.5
[M+Na-2H]- 786.35834 272.0
[M]+ 765.38312 282.5
[M]- 765.38422 282.5
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.