CID 159590

Pf 1022a

Structural Information

Molecular Formula
C52H76N4O12
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)C)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C
InChI
InChI=1S/C52H76N4O12/c1-31(2)25-39-49(61)65-35(9)45(57)53(11)42(28-34(7)8)52(64)68-44(30-38-23-19-16-20-24-38)48(60)56(14)40(26-32(3)4)50(62)66-36(10)46(58)54(12)41(27-33(5)6)51(63)67-43(47(59)55(39)13)29-37-21-17-15-18-22-37/h15-24,31-36,39-44H,25-30H2,1-14H3/t35-,36-,39+,40+,41+,42+,43-,44-/m1/s1
InChIKey
YJNUXGPXJFAUQJ-LYWANRAQSA-N
Compound name
(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-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
3
Annotation Hits

33
References

1133
Patents

948.54596 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.55324 307.2
[M+Na]+ 971.53518 311.0
[M-H]- 947.53868 303.2
[M+NH4]+ 966.57978 306.6
[M+K]+ 987.50912 284.3
[M+H-H2O]+ 931.54322 286.1
[M+HCOO]- 993.54416 307.0
[M+CH3COO]- 1007.5598 329.5
[M+Na-2H]- 969.52063 324.1
[M]+ 948.54541 323.7
[M]- 948.54651 323.7
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