CID 44627610

Dragonamide e

Structural Information

Molecular Formula
C37H57N5O5
SMILES
CC(C)[C@@H](C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)/C(=C/CCCC#C)/C
InChI
InChI=1S/C37H57N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-22,24-26,29-32H,14-15,17,23H2,2-12H3,(H2,38,43)/b27-20+/t29-,30-,31-,32-/m0/s1
InChIKey
CWZFOUVOKBTZQE-BWDCGURESA-N
Compound name
(E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-2-en-7-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

651.436 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.44328 269.4
[M+Na]+ 674.42522 291.7
[M-H]- 650.42872 288.3
[M+NH4]+ 669.46982 296.0
[M+K]+ 690.39916 290.4
[M+H-H2O]+ 634.43326 278.1
[M+HCOO]- 696.43420 248.5
[M+CH3COO]- 710.44985 294.6
[M+Na-2H]- 672.41067 267.9
[M]+ 651.43545 265.5
[M]- 651.43655 265.5
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