CID 484682

Leu-leu-glu-tyr

Structural Information

Molecular Formula
C26H40N4O7
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
InChI
InChI=1S/C26H40N4O7/c1-15(2)11-20(27)24(35)30-22(12-16(3)4)26(37)29-21(9-10-23(33)34)25(36)28-18(14-31)13-17-5-7-19(32)8-6-17/h5-8,14-16,18,20-22,32H,9-13,27H2,1-4H3,(H,28,36)(H,29,37)(H,30,35)(H,33,34)/t18-,20-,21-,22-/m0/s1
InChIKey
ANKLLRGBIISSDY-QESAQDPVSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.2897 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.29698 213.1
[M+Na]+ 543.27892 228.1
[M-H]- 519.28242 225.0
[M+NH4]+ 538.32352 221.7
[M+K]+ 559.25286 220.7
[M+H-H2O]+ 503.28696 220.2
[M+HCOO]- 565.28790 200.3
[M+CH3COO]- 579.30355 257.2
[M+Na-2H]- 541.26437 216.9
[M]+ 520.28915 202.2
[M]- 520.29025 202.2
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

No patent data available for this compound.