CID 3010891

Mk1688

Structural Information

Molecular Formula
C36H63N3O9
SMILES
CC(C)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)O1)C(C)C)C)CC(C)C)C(C)C)C)CC(C)C)C(C)C)C
InChI
InChI=1S/C36H63N3O9/c1-19(2)16-25-31(40)37(13)29(23(9)10)35(44)47-27(18-21(5)6)33(42)39(15)30(24(11)12)36(45)48-26(17-20(3)4)32(41)38(14)28(22(7)8)34(43)46-25/h19-30H,16-18H2,1-15H3/t25-,26-,27-,28+,29+,30+/m1/s1
InChIKey
MOIHBUDRMOLCQZ-OKXKEXSSSA-N
Compound name
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-6,12,18-tris(2-methylpropyl)-3,9,15-tri(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
1
Annotation Hits

6
References

0
Patents

681.4564 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.46368 256.6
[M+Na]+ 704.44562 260.2
[M-H]- 680.44912 258.2
[M+NH4]+ 699.49022 262.5
[M+K]+ 720.41956 262.0
[M+H-H2O]+ 664.45366 254.9
[M+HCOO]- 726.45460 267.1
[M+CH3COO]- 740.47025 285.6
[M+Na-2H]- 702.43107 237.5
[M]+ 681.45585 261.5
[M]- 681.45695 261.5
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

No patent data available for this compound.