CID 6476516

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-(1-piperidinyl)-, (9s,14s,15r,16s,17r,18r,19r,20s,21s)-

Structural Information

Molecular Formula
C43H56N4O11
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)N6CCCCC6)O)/C
InChI
InChI=1S/C43H56N4O11/c1-20-14-13-15-21(2)41(54)44-33-32-31(45-42(46-32)47-17-11-10-12-18-47)28-29(37(33)52)36(51)25(6)39-30(28)40(53)43(8,58-39)56-19-16-27(55-9)22(3)38(57-26(7)48)24(5)35(50)23(4)34(20)49/h13-16,19-20,22-24,27,34-35,38,49-52H,10-12,17-18H2,1-9H3,(H,44,54)(H,45,46)/b14-13+,19-16+,21-15-/t20-,22+,23+,24+,27-,34-,35+,38+,43-/m0/s1
InChIKey
FGMHTJDHQUTIEC-QLXZWARNSA-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-piperidin-1-yl-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

804.39453 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.40181 268.4
[M+Na]+ 827.38375 275.7
[M-H]- 803.38725 262.6
[M+NH4]+ 822.42835 268.9
[M+K]+ 843.35769 261.6
[M+H-H2O]+ 787.39179 248.3
[M+HCOO]- 849.39273 270.0
[M+CH3COO]- 863.40838 273.1
[M+Na-2H]- 825.36920 271.2
[M]+ 804.39398 281.7
[M]- 804.39508 281.7
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.