CID 465701

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

Structural Information

Molecular Formula
C43H62N6O9
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)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/C43H62N6O9/c1-24(2)19-32(34(50)21-35(51)47-36(25(3)4)41(54)49-38(27(7)8)42(55)57-9)45-40(53)37(26(5)6)48-39(52)33(20-29-22-44-31-18-14-13-17-30(29)31)46-43(56)58-23-28-15-11-10-12-16-28/h10-18,22,24-27,32-34,36-38,44,50H,19-21,23H2,1-9H3,(H,45,53)(H,46,56)(H,47,51)(H,48,52)(H,49,54)/t32-,33-,34-,36-,37-,38-/m0/s1
InChIKey
VRXXZBTZGPOHRA-ABSZIYDWSA-N
Compound name
methyl (2S)-2-[[(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]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.4578 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.46508 276.6
[M+Na]+ 829.44702 278.1
[M-H]- 805.45052 283.9
[M+NH4]+ 824.49162 281.0
[M+K]+ 845.42096 271.5
[M+H-H2O]+ 789.45506 253.6
[M+HCOO]- 851.45600 281.3
[M+CH3COO]- 865.47165 309.4
[M+Na-2H]- 827.43247 308.3
[M]+ 806.45725 324.8
[M]- 806.45835 324.8
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.