CID 473346

Ac-ala-glu-thr-phe-tyr-val-asp-nh2

Structural Information

Molecular Formula
C41H56N8O14
SMILES
C[C@H](C(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)C)O
InChI
InChI=1S/C41H56N8O14/c1-20(2)33(40(62)45-28(35(42)57)19-32(55)56)48-39(61)30(18-25-11-13-26(52)14-12-25)46-38(60)29(17-24-9-7-6-8-10-24)47-41(63)34(22(4)50)49-37(59)27(15-16-31(53)54)44-36(58)21(3)43-23(5)51/h6-14,20-22,27-30,33-34,50,52H,15-19H2,1-5H3,(H2,42,57)(H,43,51)(H,44,58)(H,45,62)(H,46,60)(H,47,63)(H,48,61)(H,49,59)(H,53,54)(H,55,56)/t21-,22+,27-,28-,29-,30-,33-,34?/m0/s1
InChIKey
ZHHYCKAXPWCNTJ-CVESMWKKSA-N
Compound name
(4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.3916 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.39888 290.9
[M+Na]+ 907.38082 285.2
[M-H]- 883.38432 299.0
[M+NH4]+ 902.42542 292.8
[M+K]+ 923.35476 282.0
[M+H-H2O]+ 867.38886 266.1
[M+HCOO]- 929.38980 292.6
[M+CH3COO]- 943.40545 294.7
[M+Na-2H]- 905.36627 332.4
[M]+ 884.39105 329.3
[M]- 884.39215 329.3
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.