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

3
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

patents stripe