CID 3080245

Aureobasidin g

Structural Information

Molecular Formula
C60H92N8O10
SMILES
CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(C)C)C)CC(C)C)C(C)C)C
InChI
InChI=1S/C60H92N8O10/c1-17-39(11)47-58(75)65(14)48(36(5)6)53(70)61-43(32-35(3)4)56(73)67(16)50(38(9)10)60(77)78-51(40(12)18-2)59(76)66(15)49(37(7)8)54(71)62-44(33-41-26-21-19-22-27-41)55(72)64(13)46(34-42-28-23-20-24-29-42)57(74)68-31-25-30-45(68)52(69)63-47/h19-24,26-29,35-40,43-51H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)
InChIKey
AWEWXWTYLIFPQT-UHFFFAOYSA-N
Compound name
3,6-dibenzyl-12,24-di(butan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,15,21-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

1084.6936 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.7009 319.9
[M+Na]+ 1107.6828 325.0
[M-H]- 1083.6863 312.6
[M+NH4]+ 1102.7274 318.0
[M+K]+ 1123.6568 295.5
[M+H-H2O]+ 1067.6909 289.6
[M+HCOO]- 1129.6918 317.9
[M+CH3COO]- 1143.7075 319.7
[M+Na-2H]- 1105.6683 323.7
[M]+ 1084.6931 336.6
[M]- 1084.6941 336.6
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