CID 57392122

Porpoisamide a

Structural Information

Molecular Formula
C33H50N4O6
SMILES
CCCCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@@H](C(=O)N[C@H](C(=O)N1)C)CC3=CC=CC=C3)C)[C@@H](C)CC)C
InChI
InChI=1S/C33H50N4O6/c1-7-9-11-17-25-22(4)33(42)43-28(21(3)8-2)32(41)37-19-14-18-26(37)31(40)36(6)27(20-24-15-12-10-13-16-24)30(39)34-23(5)29(38)35-25/h10,12-13,15-16,21-23,25-28H,7-9,11,14,17-20H2,1-6H3,(H,34,39)(H,35,38)/t21-,22-,23-,25+,26-,27+,28-/m0/s1
InChIKey
JLTRPFNFKJZRBM-BKZRQWESSA-N
Compound name
(3S,6S,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

598.37305 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.38033 249.6
[M+Na]+ 621.36227 251.9
[M-H]- 597.36577 248.3
[M+NH4]+ 616.40687 244.5
[M+K]+ 637.33621 246.6
[M+H-H2O]+ 581.37031 243.8
[M+HCOO]- 643.37125 249.1
[M+CH3COO]- 657.38690 256.4
[M+Na-2H]- 619.34772 234.4
[M]+ 598.37250 243.8
[M]- 598.37360 243.8
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