CID 462490

Schembl31386603

Structural Information

Molecular Formula
C61H94N8O11
SMILES
CCC(C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(C)(C)O)C)CC(C)C)C(C)CC)C
InChI
InChI=1S/C61H94N8O11/c1-17-38(8)47-58(76)67(15)49(39(9)18-2)54(72)62-43(33-36(4)5)56(74)68(16)51(61(11,12)79)60(78)80-50(40(10)19-3)59(77)66(14)48(37(6)7)53(71)63-44(34-41-27-22-20-23-28-41)55(73)65(13)46(35-42-29-24-21-25-30-42)57(75)69-32-26-31-45(69)52(70)64-47/h20-25,27-30,36-40,43-51,79H,17-19,26,31-35H2,1-16H3,(H,62,72)(H,63,71)(H,64,70)/t38?,39?,40?,43-,44-,45?,46-,47-,48-,49-,50-,51+/m0/s1
InChIKey
IGRZNIQHUMUREQ-HIOGRLFQSA-N
Compound name
(3S,6S,9S,12S,15S,18S,21S,24S)-3,6-dibenzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9-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

1
References

0
Patents

1114.7042 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.7115 321.0
[M+Na]+ 1137.6934 326.4
[M-H]- 1113.6969 313.5
[M+NH4]+ 1132.7380 318.9
[M+K]+ 1153.6674 296.7
[M+H-H2O]+ 1097.7015 290.7
[M+HCOO]- 1159.7024 318.9
[M+CH3COO]- 1173.7181 320.7
[M+Na-2H]- 1135.6789 324.2
[M]+ 1114.7037 335.1
[M]- 1114.7047 335.1
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.