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]+ 1466.886876 350.8
[M+Na]+ 1488.868818 353.4
[M-H]- 1464.872324 343.6
[M+NH4]+ 1483.913423 347.2
[M+K]+ 1504.842758 321.9
[M+H-H2O]+ 1448.876860 322.4
[M+HCOO]- 1510.877801 346.3
[M+CH3COO]- 1524.893451 346.9
[M+Na-2H]- 1486.854266 347.8
[M]+ 1465.87905142 358.2
[M]- 1465.88014858 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