CID 148160

Hpph

Structural Information

Molecular Formula
C39H48N4O4
SMILES
CCCCCCOC(C)C1=C(C2=NC1=CC3=NC(=CC4=C(C5=C(CC(=C6[C@H]([C@@H](C(=C2)N6)C)CCC(=O)O)C5=N4)O)C)C(=C3C)CC)C
InChI
InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,42,44H,8-16H2,1-7H3,(H,45,46)/t21-,24?,26-/m0/s1
InChIKey
PUUBADHCONCMPA-USOGPTGWSA-N
Compound name
3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

75
References

939
Patents

636.36755 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.37483 258.7
[M+Na]+ 659.35677 266.8
[M+NH4]+ 654.40137 262.3
[M+K]+ 675.33071 269.4
[M-H]- 635.36027 256.6
[M+Na-2H]- 657.34222 249.7
[M]+ 636.36700 258.9
[M]- 636.36810 258.9
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