CID 492316

Ac-asp-fno-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C38H55N7O14S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C38H55N7O14S/c1-20(2)15-26(41-35(53)28(17-23-9-11-24(12-10-23)45(58)59)43-37(55)29(18-32(49)50)39-21(3)46)34(52)40-25(13-14-31(47)48)33(51)42-27(16-22-7-5-4-6-8-22)36(54)44-30(19-60)38(56)57/h9-12,20,22,25-30,60H,4-8,13-19H2,1-3H3,(H,39,46)(H,40,52)(H,41,53)(H,42,51)(H,43,55)(H,44,54)(H,47,48)(H,49,50)(H,56,57)/t25-,26-,27-,28-,29-,30-/m0/s1
InChIKey
HNMSDGAFUDHWEE-WPMUBMLPSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

865.3528 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.36008 269.7
[M+Na]+ 888.34202 266.6
[M-H]- 864.34552 278.0
[M+NH4]+ 883.38662 273.6
[M+K]+ 904.31596 262.8
[M+H-H2O]+ 848.35006 249.5
[M+HCOO]- 910.35100 274.0
[M+CH3COO]- 924.36665 304.9
[M+Na-2H]- 886.32747 317.6
[M]+ 865.35225 320.0
[M]- 865.35335 320.0
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.