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

3
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

patents stripe