CID 465699

Cbz-trp-val-{val}sta-ala-sta-ome

Structural Information

Molecular Formula
C42H60N6O10
SMILES
CC[C@@H]([C@H](CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)[C@H](CC(=O)OC)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C42H60N6O10/c1-8-30(34(49)20-36(51)44-26(6)39(53)46-32(18-24(2)3)35(50)21-37(52)57-7)45-41(55)38(25(4)5)48-40(54)33(19-28-22-43-31-17-13-12-16-29(28)31)47-42(56)58-23-27-14-10-9-11-15-27/h9-17,22,24-26,30,32-35,38,43,49-50H,8,18-21,23H2,1-7H3,(H,44,51)(H,45,55)(H,46,53)(H,47,56)(H,48,54)/t26-,30-,32?,33-,34-,35-,38-/m0/s1
InChIKey
POCDWQUBYCFNRI-YFPXGPMVSA-N
Compound name
methyl (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]hexanoyl]amino]propanoyl]amino]-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

808.4371 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.44438 274.9
[M+Na]+ 831.42632 275.7
[M-H]- 807.42982 281.1
[M+NH4]+ 826.47092 278.7
[M+K]+ 847.40026 270.3
[M+H-H2O]+ 791.43436 251.8
[M+HCOO]- 853.43530 279.0
[M+CH3COO]- 867.45095 306.9
[M+Na-2H]- 829.41177 305.5
[M]+ 808.43655 319.2
[M]- 808.43765 319.2
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.