CID 6476519

9,4-(epoxy[1,11,13]pentadecatrienoimino)-3h-furo[2',3':7,8]naphtho[1,2-d]imidazole-10,26(9h)-dione, 16-(acetyloxy)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-2-(4-methyl-1-piperazinyl)-, (9s,14s,15r,16s,17r,18r,19r,20s,21s)-

Structural Information

Molecular Formula
C43H57N5O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(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)C5=C2NC(=N5)N6CCN(CC6)C)O)/C
InChI
InChI=1S/C43H57N5O11/c1-20-12-11-13-21(2)41(55)44-33-32-31(45-42(46-32)48-17-15-47(9)16-18-48)28-29(37(33)53)36(52)25(6)39-30(28)40(54)43(8,59-39)57-19-14-27(56-10)22(3)38(58-26(7)49)24(5)35(51)23(4)34(20)50/h11-14,19-20,22-24,27,34-35,38,50-53H,15-18H2,1-10H3,(H,44,55)(H,45,46)/b12-11+,19-14+,21-13-/t20-,22+,23+,24+,27-,34-,35+,38+,43-/m0/s1
InChIKey
QTAWIEWSXBYCKH-WPYPSFRWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

819.40546 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.41274 267.8
[M+Na]+ 842.39468 275.1
[M-H]- 818.39818 260.7
[M+NH4]+ 837.43928 267.9
[M+K]+ 858.36862 259.6
[M+H-H2O]+ 802.40272 248.0
[M+HCOO]- 864.40366 269.0
[M+CH3COO]- 878.41931 272.1
[M+Na-2H]- 840.38013 268.7
[M]+ 819.40491 280.6
[M]- 819.40601 280.6
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.