CID 6476499

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

Structural Information

Molecular Formula
C42H57N3O11
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)N5CCN(CC5)C)/C
InChI
InChI=1S/C42H57N3O11/c1-21-12-11-13-22(2)41(52)43-28-20-29(45-17-15-44(9)16-18-45)31-32(37(28)50)36(49)26(6)39-33(31)40(51)42(8,56-39)54-19-14-30(53-10)23(3)38(55-27(7)46)25(5)35(48)24(4)34(21)47/h11-14,19-21,23-25,30,34-35,38,47-50H,15-18H2,1-10H3,(H,43,52)/b12-11+,19-14+,22-13-/t21-,23+,24+,25+,30-,34-,35+,38+,42-/m0/s1
InChIKey
JGMUEWHVLQPNOE-HJZQWBAMSA-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-27-(4-methylpiperazin-1-yl)-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

1
References

0
Patents

779.3993 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.40658 277.3
[M+Na]+ 802.38852 282.9
[M-H]- 778.39202 270.8
[M+NH4]+ 797.43312 277.0
[M+K]+ 818.36246 267.5
[M+H-H2O]+ 762.39656 261.8
[M+HCOO]- 824.39750 278.1
[M+CH3COO]- 838.41315 280.6
[M+Na-2H]- 800.37397 276.3
[M]+ 779.39875 287.0
[M]- 779.39985 287.0
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.