CID 484680

Leu-leu-glu-tyr-ser

Structural Information

Molecular Formula
C29H45N5O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C=O)N
InChI
InChI=1S/C29H45N5O9/c1-16(2)11-21(30)26(40)33-23(12-17(3)4)29(43)32-22(9-10-25(38)39)27(41)34-24(28(42)31-19(14-35)15-36)13-18-5-7-20(37)8-6-18/h5-8,14,16-17,19,21-24,36-37H,9-13,15,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,40)(H,34,41)(H,38,39)/t19-,21+,22+,23+,24+/m1/s1
InChIKey
XCMUPDRXCPXYAV-FFYZIMEISA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

607.3217 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.32898 221.4
[M+Na]+ 630.31092 235.9
[M-H]- 606.31442 237.5
[M+NH4]+ 625.35552 231.2
[M+K]+ 646.28486 229.9
[M+H-H2O]+ 590.31896 221.7
[M+HCOO]- 652.31990 200.1
[M+CH3COO]- 666.33555 274.2
[M+Na-2H]- 628.29637 274.5
[M]+ 607.32115 208.4
[M]- 607.32225 208.4
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