CID 22954532

Omphalotin d

Structural Information

Molecular Formula
C73H119N13O18
SMILES
CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)N(CC(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(CC(=O)N2C(CC3(C2NC4=CC=CC=C43)O)C(=O)N(C(C(=O)N1)C(C)C)C)C)C(C)CC)C)C(C)C)OC(=O)C)C)C(C)C(C)OC(=O)C)C)C(C)(C)O)C)C)C(C)C)C)C(C)C)C
InChI
InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91)
InChIKey
LZXREDXOPNVYFH-UHFFFAOYSA-N
Compound name
[22-(3-acetyloxybutan-2-yl)-7,31-di(butan-2-yl)-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta-39,41,43-trien-25-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1465.8796 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1466.8869 350.8
[M+Na]+ 1488.8688 353.4
[M-H]- 1464.8723 343.6
[M+NH4]+ 1483.9134 347.2
[M+K]+ 1504.8428 321.9
[M+H-H2O]+ 1448.8769 322.4
[M+HCOO]- 1510.8778 346.3
[M+CH3COO]- 1524.8935 346.9
[M+Na-2H]- 1486.8543 347.8
[M]+ 1465.8791 358.2
[M]- 1465.8801 358.2
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

patents stripe