CID 486303

Sch56301

Structural Information

Molecular Formula
C60H90N8O11
SMILES
CCC(C)[C@H]1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O[C@@H](C(=O)N([C@H](C(=O)NC(C(=O)N(C(C(=O)N2CCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C5CCCCC5)C(C)O)C)CC(C)C)C(C)C)C
InChI
InChI=1S/C60H90N8O11/c1-14-38(8)47-58(76)65(11)48(36(4)5)53(71)61-43(32-35(2)3)56(74)67(13)50(39(9)69)60(78)79-51(42-28-22-17-23-29-42)59(77)66(12)49(37(6)7)54(72)62-44(33-40-24-18-15-19-25-40)55(73)64(10)46(34-41-26-20-16-21-27-41)57(75)68-31-30-45(68)52(70)63-47/h15-16,18-21,24-27,35-39,42-51,69H,14,17,22-23,28-34H2,1-13H3,(H,61,71)(H,62,72)(H,63,70)/t38?,39?,43?,44?,45?,46?,47-,48?,49-,50?,51+/m0/s1
InChIKey
DNHQPOHQBGFIRJ-CFFZLHILSA-N
Compound name
(9S,12R,24S)-3,6-dibenzyl-24-butan-2-yl-12-cyclohexyl-15-(1-hydroxyethyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.0]nonacosane-2,5,8,11,14,17,20,23,26-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1098.6729 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.6802 327.1
[M+Na]+ 1121.6621 330.7
[M-H]- 1097.6656 317.6
[M+NH4]+ 1116.7067 323.9
[M+K]+ 1137.6361 300.3
[M+H-H2O]+ 1081.6702 296.3
[M+HCOO]- 1143.6711 323.8
[M+CH3COO]- 1157.6868 325.4
[M+Na-2H]- 1119.6476 331.7
[M]+ 1098.6724 339.7
[M]- 1098.6734 339.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.