CID 16727692

Chembl450707

Structural Information

Molecular Formula
C35H61N3O9
SMILES
CCCC[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)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)C)C)C(C)C
InChI
InChI=1S/C35H61N3O9/c1-15-17-18-24-33(42)45-28(21(7)8)31(40)37(13)25(19(3)4)34(43)46-29(22(9)10)32(41)38(14)26(23(11)16-2)35(44)47-27(20(5)6)30(39)36(24)12/h19-29H,15-18H2,1-14H3/t23?,24-,25-,26-,27+,28+,29+/m0/s1
InChIKey
VGOLHAPJYMAXRH-CKHUAROESA-N
Compound name
(3S,6R,9S,12R,15S,18R)-3-butan-2-yl-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

667.4408 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.44808 253.9
[M+Na]+ 690.43002 258.4
[M+NH4]+ 685.47462 258.3
[M+K]+ 706.40396 257.7
[M-H]- 666.43352 258.5
[M+Na-2H]- 688.41547 245.0
[M]+ 667.44025 259.0
[M]- 667.44135 259.0
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

No patent data available for this compound.