CID 6476515

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

Structural Information

Molecular Formula
C42H54N4O11
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)N6CCCC6)O)/C
InChI
InChI=1S/C42H54N4O11/c1-19-13-12-14-20(2)40(53)43-32-31-30(44-41(45-31)46-16-10-11-17-46)27-28(36(32)51)35(50)24(6)38-29(27)39(52)42(8,57-38)55-18-15-26(54-9)21(3)37(56-25(7)47)23(5)34(49)22(4)33(19)48/h12-15,18-19,21-23,26,33-34,37,48-51H,10-11,16-17H2,1-9H3,(H,43,53)(H,44,45)/b13-12+,18-15+,20-14-/t19-,21+,22+,23+,26-,33-,34+,37+,42-/m0/s1
InChIKey
QDMFWUDFHYSPLM-LNOBSEJQSA-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-pyrrolidin-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

790.3789 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.38618 263.9
[M+Na]+ 813.36812 271.9
[M-H]- 789.37162 259.7
[M+NH4]+ 808.41272 265.1
[M+K]+ 829.34206 261.4
[M+H-H2O]+ 773.37616 244.3
[M+HCOO]- 835.37710 266.2
[M+CH3COO]- 849.39275 269.3
[M+Na-2H]- 811.35357 263.5
[M]+ 790.37835 276.6
[M]- 790.37945 276.6
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.