CID 3080246

Aureobasidin i

Structural Information

Molecular Formula
C60H92N8O11
SMILES
CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)(C)O)C)CC(C)C)C(C)C)C)CC(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
InChI
InChI=1S/C60H92N8O11/c1-17-39(10)49-58(76)66(15)48(38(8)9)53(71)63-44(33-40-25-20-18-21-26-40)54(72)64(13)46(34-41-27-22-19-23-28-41)57(75)68-30-24-29-45(68)51(69)61-42(31-35(2)3)55(73)65(14)47(37(6)7)52(70)62-43(32-36(4)5)56(74)67(16)50(59(77)79-49)60(11,12)78/h18-23,25-28,35-39,42-50,78H,17,24,29-34H2,1-16H3,(H,61,69)(H,62,70)(H,63,71)
InChIKey
TXPKSEBYLYJCPU-UHFFFAOYSA-N
Compound name
3,6-dibenzyl-12-butan-2-yl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18,24-bis(2-methylpropyl)-9,21-di(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

0
Patents

1100.6886 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.6959 318.6
[M+Na]+ 1123.6778 324.1
[M-H]- 1099.6813 311.1
[M+NH4]+ 1118.7224 316.6
[M+K]+ 1139.6518 294.4
[M+H-H2O]+ 1083.6859 288.4
[M+HCOO]- 1145.6868 316.6
[M+CH3COO]- 1159.7025 318.4
[M+Na-2H]- 1121.6633 321.8
[M]+ 1100.6881 332.8
[M]- 1100.6891 332.8
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

No patent data available for this compound.