CID 465696

Cbz-trp-val-sta-ala-sta-oh

Structural Information

Molecular Formula
C43H62N6O10
SMILES
C[C@@H](C(=O)NC(CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C43H62N6O10/c1-24(2)17-32(35(50)20-37(52)45-27(7)40(55)46-33(18-25(3)4)36(51)21-38(53)54)47-42(57)39(26(5)6)49-41(56)34(19-29-22-44-31-16-12-11-15-30(29)31)48-43(58)59-23-28-13-9-8-10-14-28/h8-16,22,24-27,32-36,39,44,50-51H,17-21,23H2,1-7H3,(H,45,52)(H,46,55)(H,47,57)(H,48,58)(H,49,56)(H,53,54)/t27-,32-,33?,34-,35-,36-,39-/m0/s1
InChIKey
LGYGHBKRXYHDQJ-PLOKRZIXSA-N
Compound name
(3S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.45276 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.46004 277.7
[M+Na]+ 845.44198 278.1
[M-H]- 821.44548 284.5
[M+NH4]+ 840.48658 281.5
[M+K]+ 861.41592 273.0
[M+H-H2O]+ 805.45002 254.2
[M+HCOO]- 867.45096 281.8
[M+CH3COO]- 881.46661 309.1
[M+Na-2H]- 843.42743 309.1
[M]+ 822.45221 323.1
[M]- 822.45331 323.1
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.