CID 5271049

Acasp-phg-dif-glu-cha-cyo

Structural Information

Molecular Formula
C47H56N6O13S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C1=CC=CC=C1)C(=O)N[C@@H](C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4CCCCC4)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C47H56N6O13S/c1-27(54)48-34(25-37(57)58)44(62)52-39(31-20-12-5-13-21-31)45(63)53-40(38(29-16-8-3-9-17-29)30-18-10-4-11-19-30)46(64)49-32(22-23-36(55)56)42(60)50-33(24-28-14-6-2-7-15-28)43(61)51-35(26-67)41(59)47(65)66/h3-5,8-13,16-21,28,32-35,38-40,67H,2,6-7,14-15,22-26H2,1H3,(H,48,54)(H,49,64)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,65,66)/t32-,33-,34-,35-,39-,40-/m0/s1
InChIKey
UKHDNJPDYLZAOG-ADRLRBRZSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]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

944.3626 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.36988 296.3
[M+Na]+ 967.35182 295.7
[M-H]- 943.35532 305.1
[M+NH4]+ 962.39642 300.2
[M+K]+ 983.32576 288.8
[M+H-H2O]+ 927.35986 270.8
[M+HCOO]- 989.36080 300.0
[M+CH3COO]- 1003.3765 302.0
[M+Na-2H]- 965.33727 334.5
[M]+ 944.36205 344.2
[M]- 944.36315 344.2
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.