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

3
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

patents stripe