CID 5481425

Fmoc-ala-ala-phe-pro-val-val-ome

Structural Information

Molecular Formula
C46H58N6O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C46H58N6O9/c1-26(2)38(43(56)51-39(27(3)4)45(58)60-7)50-42(55)37-22-15-23-52(37)44(57)36(24-30-16-9-8-10-17-30)49-41(54)28(5)47-40(53)29(6)48-46(59)61-25-35-33-20-13-11-18-31(33)32-19-12-14-21-34(32)35/h8-14,16-21,26-29,35-39H,15,22-25H2,1-7H3,(H,47,53)(H,48,59)(H,49,54)(H,50,55)(H,51,56)/t28-,29-,36-,37-,38-,39-/m0/s1
InChIKey
WXTQRODKYJXATJ-SFJUFSCOSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.4265 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.43378 280.8
[M+Na]+ 861.41572 283.4
[M-H]- 837.41922 288.2
[M+NH4]+ 856.46032 285.6
[M+K]+ 877.38966 280.7
[M+H-H2O]+ 821.42376 257.8
[M+HCOO]- 883.42470 285.8
[M+CH3COO]- 897.44035 316.4
[M+Na-2H]- 859.40117 308.1
[M]+ 838.42595 327.2
[M]- 838.42705 327.2
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.