CID 468829

Trp-val-sta-glu(ochex)-phe-och3

Structural Information

Molecular Formula
C46H66N6O9
SMILES
CC(C)CC([C@H](CC(=O)N[C@@H](CCC(=O)OCC1CCCCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C46H66N6O9/c1-28(2)22-37(50-45(58)42(29(3)4)52-43(56)34(47)24-32-26-48-35-19-13-12-18-33(32)35)39(53)25-40(54)49-36(20-21-41(55)61-27-31-16-10-7-11-17-31)44(57)51-38(46(59)60-5)23-30-14-8-6-9-15-30/h6,8-9,12-15,18-19,26,28-29,31,34,36-39,42,48,53H,7,10-11,16-17,20-25,27,47H2,1-5H3,(H,49,54)(H,50,58)(H,51,57)(H,52,56)/t34-,36-,37?,38-,39-,42-/m0/s1
InChIKey
AELDISYVMXZFEF-XEAPIPIZSA-N
Compound name
cyclohexylmethyl (4S)-4-[[(3S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.48914 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.49642 282.1
[M+Na]+ 869.47836 283.2
[M-H]- 845.48186 287.5
[M+NH4]+ 864.52296 285.7
[M+K]+ 885.45230 278.6
[M+H-H2O]+ 829.48640 257.8
[M+HCOO]- 891.48734 285.9
[M+CH3COO]- 905.50299 314.5
[M+Na-2H]- 867.46381 312.6
[M]+ 846.48859 325.8
[M]- 846.48969 325.8
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.