CID 497605

Ac-asp-glu-dif-glu-cha-oh

Structural Information

Molecular Formula
C39H49N5O13
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C3CCCCC3)C(=O)O
InChI
InChI=1S/C39H49N5O13/c1-22(45)40-28(21-31(50)51)37(54)41-26(17-19-29(46)47)36(53)44-34(32(23-11-5-2-6-12-23)24-13-7-3-8-14-24)38(55)42-27(18-20-30(48)49)35(52)43-33(39(56)57)25-15-9-4-10-16-25/h2-3,5-8,11-14,25-28,32-34H,4,9-10,15-21H2,1H3,(H,40,45)(H,41,54)(H,42,55)(H,43,52)(H,44,53)(H,46,47)(H,48,49)(H,50,51)(H,56,57)/t26-,27-,28-,33-,34-/m0/s1
InChIKey
DRNKUEZVFKBOLS-GCCHKAGESA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(S)-carboxy(cyclohexyl)methyl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.3327 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.33998 267.0
[M+Na]+ 818.32192 264.2
[M-H]- 794.32542 272.6
[M+NH4]+ 813.36652 269.2
[M+K]+ 834.29586 259.2
[M+H-H2O]+ 778.32996 242.6
[M+HCOO]- 840.33090 269.8
[M+CH3COO]- 854.34655 302.1
[M+Na-2H]- 816.30737 302.3
[M]+ 795.33215 303.4
[M]- 795.33325 303.4
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.