CID 6476587

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

Structural Information

Molecular Formula
C42H54N4O11S
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=C2SC(=N5)N6CCNCC6)O)/C
InChI
InChI=1S/C42H54N4O11S/c1-19-11-10-12-20(2)40(53)44-31-35(51)28-27(30-38(31)58-41(45-30)46-16-14-43-15-17-46)29-37(24(6)34(28)50)57-42(8,39(29)52)55-18-13-26(54-9)21(3)36(56-25(7)47)23(5)33(49)22(4)32(19)48/h10-13,18-19,21-23,26,32-33,36,43,48-51H,14-17H2,1-9H3,(H,44,53)/b11-10+,18-13+,20-12-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1
InChIKey
ZARCYRCSIPWCIF-CYNBIWJMSA-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-6,23-dioxo-28-piperazin-1-yl-8,33-dioxa-27-thia-24,29-diazapentacyclo[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

822.35095 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.35823 264.3
[M+Na]+ 845.34017 273.5
[M-H]- 821.34367 259.4
[M+NH4]+ 840.38477 265.9
[M+K]+ 861.31411 258.7
[M+H-H2O]+ 805.34821 245.5
[M+HCOO]- 867.34915 267.0
[M+CH3COO]- 881.36480 270.1
[M+Na-2H]- 843.32562 268.0
[M]+ 822.35040 282.1
[M]- 822.35150 282.1
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.