CID 101062242

Pf1022c

Structural Information

Molecular Formula
C58H80N4O12
SMILES
C[C@@H]1C(=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)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C)CC4=CC=CC=C4)CC(C)C)C
InChI
InChI=1S/C58H80N4O12/c1-36(2)29-44-55(67)71-40(9)51(63)59(10)45(30-37(3)4)56(68)72-49(34-42-25-19-15-20-26-42)53(65)61(12)47(32-39(7)8)58(70)74-50(35-43-27-21-16-22-28-43)54(66)62(13)46(31-38(5)6)57(69)73-48(52(64)60(44)11)33-41-23-17-14-18-24-41/h14-28,36-40,44-50H,29-35H2,1-13H3/t40-,44+,45+,46+,47+,48-,49-,50-/m1/s1
InChIKey
SJCUDFLMYKZDIG-WTJZDKHRSA-N
Compound name
(3S,6R,9S,12R,15S,18R,21S,24R)-6,12,18-tribenzyl-4,10,16,22,24-pentamethyl-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

3
Patents

1024.5773 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.5846 317.7
[M+Na]+ 1047.5665 322.9
[M-H]- 1023.5700 315.0
[M+NH4]+ 1042.6111 317.9
[M+K]+ 1063.5405 295.5
[M+H-H2O]+ 1007.5746 295.3
[M+HCOO]- 1069.5755 318.1
[M+CH3COO]- 1083.5912 320.0
[M+Na-2H]- 1045.5520 335.1
[M]+ 1024.5768 338.9
[M]- 1024.5778 338.9
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