CID 462489

Schembl31386622

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)C(C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)C(C)C)C(C)C)C)CC(C)C)C(C)C)C
InChI
InChI=1S/C59H90N8O11/c1-17-38(12)44-56(74)63(13)45(34(4)5)52(70)60-41(31-33(2)3)54(72)65(15)47(36(8)9)59(77)78-50(37(10)11)58(76)64(14)46(35(6)7)53(71)61-42(32-39-25-20-18-21-26-39)55(73)66(16)48(49(68)40-27-22-19-23-28-40)57(75)67-30-24-29-43(67)51(69)62-44/h18-23,25-28,33-38,41-50,68H,17,24,29-32H2,1-16H3,(H,60,70)(H,61,71)(H,62,69)/t38?,41-,42-,43?,44-,45-,46-,47-,48-,49?,50-/m0/s1
InChIKey
WARJEOXPESUMDZ-LEPUEOPCSA-N
Compound name
(3S,6S,9S,12S,15S,18S,21S,24S)-6-benzyl-24-butan-2-yl-3-[hydroxy(phenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(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

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.6802 318.3
[M+Na]+ 1109.6621 322.7
[M-H]- 1085.6656 311.7
[M+NH4]+ 1104.7067 316.4
[M+K]+ 1125.6361 293.9
[M+H-H2O]+ 1069.6702 287.9
[M+HCOO]- 1131.6711 316.3
[M+CH3COO]- 1145.6868 318.2
[M+Na-2H]- 1107.6476 322.8
[M]+ 1086.6724 335.7
[M]- 1086.6734 335.7
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.