CID 5271051

Acasp-phe-dif-glu-cha-cyo

Structural Information

Molecular Formula
C48H58N6O13S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=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/C48H58N6O13S/c1-28(55)49-36(26-39(58)59)45(63)52-35(25-30-16-8-3-9-17-30)46(64)54-41(40(31-18-10-4-11-19-31)32-20-12-5-13-21-32)47(65)50-33(22-23-38(56)57)43(61)51-34(24-29-14-6-2-7-15-29)44(62)53-37(27-68)42(60)48(66)67/h3-5,8-13,16-21,29,33-37,40-41,68H,2,6-7,14-15,22-27H2,1H3,(H,49,55)(H,50,65)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,56,57)(H,58,59)(H,66,67)/t33-,34-,35-,36-,37-,41-/m0/s1
InChIKey
MMIPFZNXGILTNJ-MYSNFHFDSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]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

958.37823 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.38551 298.9
[M+Na]+ 981.36745 298.3
[M-H]- 957.37095 307.7
[M+NH4]+ 976.41205 302.7
[M+K]+ 997.34139 291.2
[M+H-H2O]+ 941.37549 273.3
[M+HCOO]- 1003.3764 302.5
[M+CH3COO]- 1017.3921 304.5
[M+Na-2H]- 979.35290 337.2
[M]+ 958.37768 346.7
[M]- 958.37878 346.7
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.