CID 22954531

Omphalotin b

Structural Information

Molecular Formula
C74H123N13O18
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)O)C)C(C)C(C)OC(=O)CC(C)(C)O)C)C(C)(C)O)C)C)C(C)C)C)C(C)C)C
InChI
InChI=1S/C74H123N13O18/c1-28-42(11)53-64(95)82(23)56(41(9)10)67(98)83(24)55(40(7)8)65(96)78(19)36-49(88)80(21)59(73(17,18)103)69(100)85(26)58(44(13)45(14)105-51(90)35-72(15,16)102)68(99)86(27)70(101)61(92)76-52(38(3)4)63(94)84(25)57(43(12)29-2)66(97)79(20)37-50(89)87-48(62(93)81(22)54(39(5)6)60(91)77-53)34-74(104)46-32-30-31-33-47(46)75-71(74)87/h30-33,38-45,48,52-59,70-71,75,101-104H,28-29,34-37H2,1-27H3,(H,76,92)(H,77,91)
InChIKey
OXFJMJABEYYCPG-UHFFFAOYSA-N
Compound name
3-[7,31-di(butan-2-yl)-25,45-dihydroxy-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-22-yl]butan-2-yl 3-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1481.9109 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1482.918176 353.4
[M+Na]+ 1504.900118 356.5
[M-H]- 1480.903624 345.9
[M+NH4]+ 1499.944723 349.7
[M+K]+ 1520.874058 325.2
[M+H-H2O]+ 1464.908160 324.8
[M+HCOO]- 1526.909101 348.7
[M+CH3COO]- 1540.924751 349.3
[M+Na-2H]- 1502.885566 350.2
[M]+ 1481.91035142 358.9
[M]- 1481.91144858 358.9
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