CID 44149909

Ici 174,864

Structural Information

Molecular Formula
C38H53N5O7
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(CC=C)CC=C
InChI
InChI=1S/C38H53N5O7/c1-9-20-43(21-10-2)31(24-27-16-18-28(44)19-17-27)33(46)41-38(7,8)36(50)42-37(5,6)35(49)40-29(23-26-14-12-11-13-15-26)32(45)39-30(34(47)48)22-25(3)4/h9-19,25,29-31,44H,1-2,20-24H2,3-8H3,(H,39,45)(H,40,49)(H,41,46)(H,42,50)(H,47,48)/t29-,30-,31-/m0/s1
InChIKey
XUWLAGNFLUARAN-CHQNGUEUSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[bis(prop-2-enyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

235
References

138
Patents

691.3945 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.40178 255.4
[M+Na]+ 714.38372 269.8
[M+NH4]+ 709.42832 264.9
[M+K]+ 730.35766 264.5
[M-H]- 690.38722 267.5
[M+Na-2H]- 712.36917 263.8
[M]+ 691.39395 261.9
[M]- 691.39505 261.9
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