CID 465695

Cbz-trp-val-sta-ala-sta-ome

Structural Information

Molecular Formula
C44H64N6O10
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)OC)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/C44H64N6O10/c1-25(2)18-33(36(51)21-38(53)46-28(7)41(55)47-34(19-26(3)4)37(52)22-39(54)59-8)48-43(57)40(27(5)6)50-42(56)35(20-30-23-45-32-17-13-12-16-31(30)32)49-44(58)60-24-29-14-10-9-11-15-29/h9-17,23,25-28,33-37,40,45,51-52H,18-22,24H2,1-8H3,(H,46,53)(H,47,55)(H,48,57)(H,49,58)(H,50,56)/t28-,33-,34-,35-,36-,37-,40-/m0/s1
InChIKey
OBRHZWCYAVPXND-AJUYTZQHSA-N
Compound name
methyl (3S,4S)-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-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

836.4684 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.47568 280.7
[M+Na]+ 859.45762 281.3
[M-H]- 835.46112 287.7
[M+NH4]+ 854.50222 284.6
[M+K]+ 875.43156 275.5
[M+H-H2O]+ 819.46566 257.3
[M+HCOO]- 881.46660 284.8
[M+CH3COO]- 895.48225 312.2
[M+Na-2H]- 857.44307 312.2
[M]+ 836.46785 326.6
[M]- 836.46895 326.6
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.