CID 485298

Ac-ile-ser-tyr-glu-leu-oh

Structural Information

Molecular Formula
C31H47N5O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C=O)NC(=O)C
InChI
InChI=1S/C31H47N5O10/c1-6-18(4)27(32-19(5)39)31(46)36-25(16-38)30(45)35-24(14-20-7-9-22(40)10-8-20)29(44)34-23(11-12-26(41)42)28(43)33-21(15-37)13-17(2)3/h7-10,15,17-18,21,23-25,27,38,40H,6,11-14,16H2,1-5H3,(H,32,39)(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,41,42)/t18-,21-,23-,24-,25-,27-/m0/s1
InChIKey
KUWLUCLKBTYSIL-XMGFPHEKSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.3323 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.33958 246.2
[M+Na]+ 672.32152 245.4
[M-H]- 648.32502 249.4
[M+NH4]+ 667.36612 244.3
[M+K]+ 688.29546 239.3
[M+H-H2O]+ 632.32956 226.1
[M+HCOO]- 694.33050 208.3
[M+CH3COO]- 708.34615 281.5
[M+Na-2H]- 670.30697 281.2
[M]+ 649.33175 281.4
[M]- 649.33285 281.4
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.