CID 6476507

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

Structural Information

Molecular Formula
C46H64N4O11
SMILES
CCCCN(CCCC)C1=NC2=C(N1)C3=C(C4=C2C5=C(C(=C4O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N3)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C46H64N4O11/c1-12-14-20-50(21-15-13-2)45-48-34-31-32-39(54)28(8)42-33(31)43(56)46(10,61-42)59-22-19-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)17-16-18-24(4)44(57)47-36(40(32)55)35(34)49-45/h16-19,22-23,25-27,30,37-38,41,52-55H,12-15,20-21H2,1-11H3,(H,47,57)(H,48,49)/b17-16+,22-19+,24-18-/t23-,25+,26+,27+,30-,37-,38+,41+,46-/m0/s1
InChIKey
RZPJLFZMRNRCMH-XALKLTALSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(dibutylamino)-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

848.45715 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.46443 281.3
[M+Na]+ 871.44637 289.1
[M-H]- 847.44987 278.3
[M+NH4]+ 866.49097 283.0
[M+K]+ 887.42031 275.0
[M+H-H2O]+ 831.45441 262.1
[M+HCOO]- 893.45535 283.7
[M+CH3COO]- 907.47100 286.5
[M+Na-2H]- 869.43182 289.5
[M]+ 848.45660 299.2
[M]- 848.45770 299.2
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.