CID 45380200

Palmyramide a

Structural Information

Molecular Formula
C36H53N3O9
SMILES
CCC[C@@H]1C(C(=O)O[C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@@H](C(=O)N[C@H](C(=O)O1)C(C)C)C(C)C)C)CC3=CC=CC=C3)C)(C)C
InChI
InChI=1S/C36H53N3O9/c1-10-15-27-36(7,8)35(45)46-23(6)33(43)47-26(20-24-16-12-11-13-17-24)32(42)39-19-14-18-25(39)31(41)38(9)29(22(4)5)30(40)37-28(21(2)3)34(44)48-27/h11-13,16-17,21-23,25-29H,10,14-15,18-20H2,1-9H3,(H,37,40)/t23-,25-,26-,27+,28-,29+/m0/s1
InChIKey
QXWOTWUQMDHDCF-UEPNLWJJSA-N
Compound name
(3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

671.3782 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.38548 257.7
[M+Na]+ 694.36742 261.2
[M-H]- 670.37092 261.7
[M+NH4]+ 689.41202 251.0
[M+K]+ 710.34136 261.3
[M+H-H2O]+ 654.37546 255.3
[M+HCOO]- 716.37640 255.7
[M+CH3COO]- 730.39205 272.7
[M+Na-2H]- 692.35287 243.4
[M]+ 671.37765 256.5
[M]- 671.37875 256.5
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

patents stripe