CID 484681

Leu-glu-tyr-ser-ile

Structural Information

Molecular Formula
C29H45N5O9
SMILES
CC[C@H](C)[C@@H](C=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C29H45N5O9/c1-5-17(4)23(14-35)33-29(43)24(15-36)34-28(42)22(13-18-6-8-19(37)9-7-18)32-27(41)21(10-11-25(38)39)31-26(40)20(30)12-16(2)3/h6-9,14,16-17,20-24,36-37H,5,10-13,15,30H2,1-4H3,(H,31,40)(H,32,41)(H,33,43)(H,34,42)(H,38,39)/t17-,20-,21-,22-,23+,24-/m0/s1
InChIKey
DIHPAXIHUQNOQI-QIRFFAKOSA-N
Compound name
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-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

0
Patents

607.3217 Da
Monoisotopic Mass

-1.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.