CID 6476509

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-[methyl(phenylmethyl)amino]-, (9s,14s,15r,16s,17r,18r,19r,20s,21s)-

Structural Information

Molecular Formula
C46H56N4O11
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)N(C)CC6=CC=CC=C6)O)/C
InChI
InChI=1S/C46H56N4O11/c1-22-15-14-16-23(2)44(57)47-36-35-34(48-45(49-35)50(9)21-29-17-12-11-13-18-29)31-32(40(36)55)39(54)27(6)42-33(31)43(56)46(8,61-42)59-20-19-30(58-10)24(3)41(60-28(7)51)26(5)38(53)25(4)37(22)52/h11-20,22,24-26,30,37-38,41,52-55H,21H2,1-10H3,(H,47,57)(H,48,49)/b15-14+,20-19+,23-16-/t22-,24+,25+,26+,30-,37-,38+,41+,46-/m0/s1
InChIKey
MXCSLDCRLYQMPX-QTCOVXJNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-[benzyl(methyl)amino]-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

840.39453 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.40181 277.0
[M+Na]+ 863.38375 286.2
[M-H]- 839.38725 275.3
[M+NH4]+ 858.42835 279.6
[M+K]+ 879.35769 271.9
[M+H-H2O]+ 823.39179 256.9
[M+HCOO]- 885.39273 280.4
[M+CH3COO]- 899.40838 283.2
[M+Na-2H]- 861.36920 285.3
[M]+ 840.39398 299.4
[M]- 840.39508 299.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.