CID 171990483

(e,6r,9e)-n-[(2r)-1-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-9-(chloromethylidene)-6-methyltetradec-4-en-13-ynamide

Structural Information

Molecular Formula
C25H40ClN3O3
SMILES
C[C@H](CC/C(=C/Cl)/CCCC#C)/C=C/CCC(=O)N[C@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N
InChI
InChI=1S/C25H40ClN3O3/c1-7-8-9-13-21(17-26)16-15-19(4)12-10-11-14-22(30)28-20(5)25(32)29(6)23(18(2)3)24(27)31/h1,10,12,17-20,23H,8-9,11,13-16H2,2-6H3,(H2,27,31)(H,28,30)/b12-10+,21-17+/t19-,20+,23-/m0/s1
InChIKey
ZLFSNAGNVUVFPM-PICFWKABSA-N
Compound name
(E,6R,9E)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-9-(chloromethylidene)-6-methyltetradec-4-en-13-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.27582 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.28310 221.9
[M+Na]+ 488.26504 222.6
[M-H]- 464.26854 237.5
[M+NH4]+ 483.30964 242.0
[M+K]+ 504.23898 219.0
[M+H-H2O]+ 448.27308 209.4
[M+HCOO]- 510.27402 223.7
[M+CH3COO]- 524.28967 249.8
[M+Na-2H]- 486.25049 208.8
[M]+ 465.27527 227.7
[M]- 465.27637 227.7
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.