CID 3010889

(3s,6r,9s,12r,15s,18r)-6-isobutyl-3,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Structural Information

Molecular Formula
C34H59N3O9
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)C(C)C)C(C)C)C)C(C)C)C(C)C)C
InChI
InChI=1S/C34H59N3O9/c1-17(2)16-23-29(38)35(13)25(19(5)6)33(42)45-28(22(11)12)31(40)37(15)26(20(7)8)34(43)46-27(21(9)10)30(39)36(14)24(18(3)4)32(41)44-23/h17-28H,16H2,1-15H3/t23-,24+,25+,26+,27-,28-/m1/s1
InChIKey
NQGUJDJWLBNTFE-LKSWOSLASA-N
Compound name
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-6-(2-methylpropyl)-3,9,12,15,18-penta(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

2
References

0
Patents

653.4251 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.43238 248.2
[M+Na]+ 676.41432 252.7
[M-H]- 652.41782 250.3
[M+NH4]+ 671.45892 255.7
[M+K]+ 692.38826 254.8
[M+H-H2O]+ 636.42236 246.9
[M+HCOO]- 698.42330 246.2
[M+CH3COO]- 712.43895 280.3
[M+Na-2H]- 674.39977 230.0
[M]+ 653.42455 252.6
[M]- 653.42565 252.6
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.