CID 5271055

Acasp-tyr-dif-glu-cha-cyo

Structural Information

Molecular Formula
C48H58N6O14S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)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/C48H58N6O14S/c1-27(55)49-36(25-39(59)60)45(64)52-35(24-29-17-19-32(56)20-18-29)46(65)54-41(40(30-13-7-3-8-14-30)31-15-9-4-10-16-31)47(66)50-33(21-22-38(57)58)43(62)51-34(23-28-11-5-2-6-12-28)44(63)53-37(26-69)42(61)48(67)68/h3-4,7-10,13-20,28,33-37,40-41,56,69H,2,5-6,11-12,21-26H2,1H3,(H,49,55)(H,50,66)(H,51,62)(H,52,64)(H,53,63)(H,54,65)(H,57,58)(H,59,60)(H,67,68)/t33-,34-,35-,36-,37-,41-/m0/s1
InChIKey
IQKVOLKJAKMUSM-MYSNFHFDSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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

974.37317 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.38045 301.3
[M+Na]+ 997.36239 300.3
[M-H]- 973.36589 310.2
[M+NH4]+ 992.40699 305.0
[M+K]+ 1013.3363 293.6
[M+H-H2O]+ 957.37043 275.9
[M+HCOO]- 1019.3714 304.7
[M+CH3COO]- 1033.3870 306.6
[M+Na-2H]- 995.34784 339.8
[M]+ 974.37262 347.1
[M]- 974.37372 347.1
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.