CID 101062241

Pf1022b

Structural Information

Molecular Formula
C64H84N4O12
SMILES
CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C)CC4=CC=CC=C4)CC(C)C)C)CC5=CC=CC=C5
InChI
InChI=1S/C64H84N4O12/c1-41(2)33-49-61(73)77-54(38-46-27-19-14-20-28-46)58(70)66(10)51(35-43(5)6)63(75)79-56(40-48-31-23-16-24-32-48)60(72)68(12)52(36-44(7)8)64(76)80-55(39-47-29-21-15-22-30-47)59(71)67(11)50(34-42(3)4)62(74)78-53(57(69)65(49)9)37-45-25-17-13-18-26-45/h13-32,41-44,49-56H,33-40H2,1-12H3/t49-,50-,51-,52-,53+,54+,55+,56+/m0/s1
InChIKey
ILQZHPWFOWCYND-SQZSLCRCSA-N
Compound name
(3S,6R,9S,12R,15S,18R,21S,24R)-6,12,18,24-tetrabenzyl-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

1100.6085 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.6158 325.8
[M+Na]+ 1123.5977 332.5
[M-H]- 1099.6012 324.3
[M+NH4]+ 1118.6423 326.9
[M+K]+ 1139.5717 304.5
[M+H-H2O]+ 1083.6058 302.3
[M+HCOO]- 1145.6067 326.8
[M+CH3COO]- 1159.6224 328.5
[M+Na-2H]- 1121.5832 343.8
[M]+ 1100.6080 351.5
[M]- 1100.6090 351.5
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