CID 9960660

158442-41-2

Structural Information

Molecular Formula
C32H50N4O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C32H50N4O8/c1-9-21(4)27(36-31(42)43-19-23-13-11-10-12-14-23)30(41)35-25(15-16-26(38)44-32(6,7)8)29(40)33-22(5)28(39)34-24(18-37)17-20(2)3/h10-14,18,20-22,24-25,27H,9,15-17,19H2,1-8H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t21-,22-,24-,25-,27-/m0/s1
InChIKey
TYFTWYMXUWCOOB-YICLCXKGSA-N
Compound name
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

113
References

39
Patents

618.36285 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.37013 232.9
[M+Na]+ 641.35207 249.8
[M-H]- 617.35557 249.3
[M+NH4]+ 636.39667 251.0
[M+K]+ 657.32601 245.7
[M+H-H2O]+ 601.36011 235.9
[M+HCOO]- 663.36105 221.4
[M+CH3COO]- 677.37670 276.1
[M+Na-2H]- 639.33752 226.9
[M]+ 618.36230 227.9
[M]- 618.36340 227.9
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