CID 164512231

Veraguamide j

Structural Information

Molecular Formula
C36H62N4O8
SMILES
CCCCC[C@H]1[C@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)OC(C(=O)N2CCC[C@@H]2C(=O)N([C@@H](C(=O)O1)C(C)C)C)C(C)C)C(C)C)C)C(C)C)C
InChI
InChI=1S/C36H62N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h20-30H,13-19H2,1-12H3,(H,37,41)/t24-,25-,26+,27-,28-,29-,30?/m1/s1
InChIKey
VJYQPLSJYQMFHT-GKFWMEGRSA-N
Compound name
(6R,9R,12R,13S,16R,19R)-7,12,17-trimethyl-13-pentyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.4568 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.46408 262.8
[M+Na]+ 701.44602 265.0
[M-H]- 677.44952 261.9
[M+NH4]+ 696.49062 255.1
[M+K]+ 717.41996 263.6
[M+H-H2O]+ 661.45406 261.5
[M+HCOO]- 723.45500 257.6
[M+CH3COO]- 737.47065 279.0
[M+Na-2H]- 699.43147 242.6
[M]+ 678.45625 261.9
[M]- 678.45735 261.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.