CID 502991

Phch2ch2co-n-me-val-ile-asp-(morpholino)-asp-leu-net2

Structural Information

Molecular Formula
C43H69N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N1CCOCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N(CC)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C43H69N7O10/c1-10-29(8)37(47-42(58)38(28(6)7)48(9)34(51)19-18-30-16-14-13-15-17-30)41(57)45-31(25-35(52)50-20-22-60-23-21-50)39(55)44-32(26-36(53)54)40(56)46-33(24-27(4)5)43(59)49(11-2)12-3/h13-17,27-29,31-33,37-38H,10-12,18-26H2,1-9H3,(H,44,55)(H,45,57)(H,46,56)(H,47,58)(H,53,54)/t29-,31-,32-,33-,37-,38-/m0/s1
InChIKey
KMHRDNOZVDGLRL-RAPQZMOFSA-N
Compound name
(3S)-4-[[(2S)-1-(diethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.5106 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.51788 295.2
[M+Na]+ 866.49982 291.4
[M-H]- 842.50332 301.1
[M+NH4]+ 861.54442 297.4
[M+K]+ 882.47376 283.4
[M+H-H2O]+ 826.50786 273.1
[M+HCOO]- 888.50880 297.4
[M+CH3COO]- 902.52445 324.2
[M+Na-2H]- 864.48527 332.7
[M]+ 843.51005 338.7
[M]- 843.51115 338.7
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.