CID 3080364

Aureobasidin b

Structural Information

Molecular Formula
C59H90N8O11
SMILES
CC(C)CC1C(=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)C)C(C)(C)O)C)CC(C)C)C(C)C)C
InChI
InChI=1S/C59H90N8O11/c1-34(2)30-41-54(72)64(14)46(36(5)6)51(69)61-42(31-35(3)4)55(73)66(16)49(59(11,12)77)58(76)78-48(38(9)10)57(75)65(15)47(37(7)8)52(70)62-43(32-39-24-19-17-20-25-39)53(71)63(13)45(33-40-26-21-18-22-27-40)56(74)67-29-23-28-44(67)50(68)60-41/h17-22,24-27,34-38,41-49,77H,23,28-33H2,1-16H3,(H,60,68)(H,61,69)(H,62,70)
InChIKey
YIJMITSCVGVDJX-UHFFFAOYSA-N
Compound name
3,6-dibenzyl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18,24-bis(2-methylpropyl)-9,12,21-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

0
Patents

1086.6729 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.6802 333.6
[M+Na]+ 1109.6621 338.1
[M+NH4]+ 1104.7067 336.6
[M+K]+ 1125.6361 337.7
[M-H]- 1085.6656 332.2
[M+Na-2H]- 1107.6476 346.5
[M]+ 1086.6724 335.9
[M]- 1086.6734 335.9
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.