CID 10055075

Schembl2697277

Structural Information

Molecular Formula
C37H59N5O5
SMILES
C[C@H](CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N
InChI
InChI=1S/C37H59N5O5/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/h1,16,18-19,21-22,24-27,29-32H,14-15,17,20,23H2,2-12H3,(H2,38,43)/t27-,29+,30+,31+,32+/m1/s1
InChIKey
LFBMRFDBJDFLTN-UGMRNKNYSA-N
Compound name
(2R)-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-7-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

653.4516 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.45888 270.7
[M+Na]+ 676.44082 292.5
[M-H]- 652.44432 288.9
[M+NH4]+ 671.48542 297.0
[M+K]+ 692.41476 291.6
[M+H-H2O]+ 636.44886 279.3
[M+HCOO]- 698.44980 249.0
[M+CH3COO]- 712.46545 295.7
[M+Na-2H]- 674.42627 268.7
[M]+ 653.45105 266.9
[M]- 653.45215 266.9
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