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

3
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

patents stripe