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]+ 1482.9182 377.2
[M+Na]+ 1504.9001 383.2
[M+NH4]+ 1499.9447 382.1
[M+K]+ 1520.8741 381.7
[M-H]- 1480.9036 379.6
[M+Na-2H]- 1502.8856 388.4
[M]+ 1481.9104 382.1
[M]- 1481.9114 382.1
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