CID 16737469

Dragomabin

Structural Information

Molecular Formula
C37H51N5O6
SMILES
C[C@@H](CCCCC#C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)OC)C(=O)N
InChI
InChI=1S/C37H51N5O6/c1-9-10-11-13-16-25(2)35(45)42(7)32(24-28-17-14-12-15-18-28)34(44)39-26(3)36(46)40(5)27(4)37(47)41(6)31(33(38)43)23-29-19-21-30(48-8)22-20-29/h1,12,14-15,17-22,25-27,31-32H,10-11,13,16,23-24H2,2-8H3,(H2,38,43)(H,39,44)/t25-,26-,27-,31-,32-/m0/s1
InChIKey
JAYHQHZOWYDLDQ-PONGSQKHSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,2-dimethyloct-7-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

661.3839 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.39118 272.8
[M+Na]+ 684.37312 283.3
[M-H]- 660.37662 277.5
[M+NH4]+ 679.41772 282.4
[M+K]+ 700.34706 269.8
[M+H-H2O]+ 644.38116 255.7
[M+HCOO]- 706.38210 251.8
[M+CH3COO]- 720.39775 291.8
[M+Na-2H]- 682.35857 256.9
[M]+ 661.38335 256.4
[M]- 661.38445 256.4
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