CID 3080364

Antibiotic r 106iia

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

3
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 316.3
[M+Na]+ 1109.6621 321.7
[M-H]- 1085.6656 308.8
[M+NH4]+ 1104.7067 314.3
[M+K]+ 1125.6361 292.2
[M+H-H2O]+ 1069.6702 286.1
[M+HCOO]- 1131.6711 314.3
[M+CH3COO]- 1145.6868 316.2
[M+Na-2H]- 1107.6476 319.3
[M]+ 1086.6724 330.4
[M]- 1086.6734 330.4
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