CID 5271053

Acasp-cha-dif-glu-cha-cyo

Structural Information

Molecular Formula
C48H64N6O13S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)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/C48H64N6O13S/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/h4-5,10-13,18-21,29-30,33-37,40-41,68H,2-3,6-9,14-17,22-27H2,1H3,(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
DHYXSRBDTHUQTL-MYSNFHFDSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-cyclohexylpropanoyl]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

964.42523 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.43251 299.1
[M+Na]+ 987.41445 296.7
[M-H]- 963.41795 306.6
[M+NH4]+ 982.45905 302.0
[M+K]+ 1003.3884 291.2
[M+H-H2O]+ 947.42249 273.4
[M+HCOO]- 1009.4234 301.8
[M+CH3COO]- 1023.4391 303.7
[M+Na-2H]- 985.39990 337.8
[M]+ 964.42468 342.4
[M]- 964.42578 342.4
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.