CID 485292

Ac-ser-tyr-glu-leu-oh

Structural Information

Molecular Formula
C25H36N4O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)C
InChI
InChI=1S/C25H36N4O10/c1-13(2)10-19(25(38)39)29-22(35)17(8-9-21(33)34)27-23(36)18(11-15-4-6-16(32)7-5-15)28-24(37)20(12-30)26-14(3)31/h4-7,13,17-20,30,32H,8-12H2,1-3H3,(H,26,31)(H,27,36)(H,28,37)(H,29,35)(H,33,34)(H,38,39)/t17-,18-,19-,20-/m0/s1
InChIKey
YWJCAYFHEOGKSE-MUGJNUQGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.24316 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.25044 215.5
[M+Na]+ 575.23238 227.9
[M-H]- 551.23588 230.4
[M+NH4]+ 570.27698 224.3
[M+K]+ 591.20632 220.7
[M+H-H2O]+ 535.24042 215.9
[M+HCOO]- 597.24136 198.8
[M+CH3COO]- 611.25701 257.9
[M+Na-2H]- 573.21783 256.6
[M]+ 552.24261 204.2
[M]- 552.24371 204.2
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.