CID 23590061

Omphalotin a

Structural Information

Molecular Formula
C69H115N13O12
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(CC(=O)NC(C(=O)N(C(C(=O)N(CC(=O)NC(C(=O)N(C(C(=O)N1)C(C)C)C)CC2=CNC3=CC=CC=C32)C)C(C)CC)C)C(C)C)C)C(C)CC)C)C(C)C)C)C)C(C)C)C)C(C)C)C
InChI
InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)
InChIKey
RPRXGEAIZUOLRT-UHFFFAOYSA-N
Compound name
9,21,30-tri(butan-2-yl)-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

1317.8788 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1318.8861 349.1
[M+Na]+ 1340.8680 353.4
[M-H]- 1316.8715 339.3
[M+NH4]+ 1335.9126 345.3
[M+K]+ 1356.8420 317.4
[M+H-H2O]+ 1300.8761 317.8
[M+HCOO]- 1362.8770 344.6
[M+CH3COO]- 1376.8927 345.4
[M+Na-2H]- 1338.8535 345.5
[M]+ 1317.8783 361.7
[M]- 1317.8793 361.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe