CID 462491

Schembl31386599

Structural Information

Molecular Formula
C59H90N8O11
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)CC)C(C)(C)O)C)CC(C)C)C(C)C)C
InChI
InChI=1S/C59H90N8O11/c1-16-37(9)46-57(75)65(14)47(36(7)8)52(70)61-41(31-34(3)4)55(73)66(15)49(59(11,12)77)58(76)78-48(38(10)17-2)53(71)62-45(35(5)6)51(69)60-42(32-39-25-20-18-21-26-39)54(72)64(13)44(33-40-27-22-19-23-28-40)56(74)67-30-24-29-43(67)50(68)63-46/h18-23,25-28,34-38,41-49,77H,16-17,24,29-33H2,1-15H3,(H,60,69)(H,61,70)(H,62,71)(H,63,68)/t37?,38?,41-,42-,43?,44-,45-,46-,47-,48-,49+/m0/s1
InChIKey
YHCIIZLGVVYJAF-RGUMQDRYSA-N
Compound name
(3S,6S,9S,12S,15S,18S,21S,24S)-3,6-dibenzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,16,22-trimethyl-18-(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

1
References

0
Patents

1086.6729 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.6802 315.4
[M+Na]+ 1109.6621 320.4
[M-H]- 1085.6656 307.4
[M+NH4]+ 1104.7067 313.1
[M+K]+ 1125.6361 291.8
[M+H-H2O]+ 1069.6702 284.6
[M+HCOO]- 1131.6711 313.2
[M+CH3COO]- 1145.6868 315.1
[M+Na-2H]- 1107.6476 318.0
[M]+ 1086.6724 328.9
[M]- 1086.6734 328.9
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.