CID 465694

Cbz-tyr-val-sta-ala-leucinol

Structural Information

Molecular Formula
C39H59N5O9
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)CO)NC(=O)C[C@@H](C(CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C39H59N5O9/c1-23(2)17-29(21-45)41-36(49)26(7)40-34(48)20-33(47)31(18-24(3)4)42-38(51)35(25(5)6)44-37(50)32(19-27-13-15-30(46)16-14-27)43-39(52)53-22-28-11-9-8-10-12-28/h8-16,23-26,29,31-33,35,45-47H,17-22H2,1-7H3,(H,40,48)(H,41,49)(H,42,51)(H,43,52)(H,44,50)/t26-,29-,31?,32-,33-,35-/m0/s1
InChIKey
TVUYNQDPDRRUCP-SNYAQHKYSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

741.4313 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.43858 268.7
[M+Na]+ 764.42052 269.8
[M-H]- 740.42402 274.5
[M+NH4]+ 759.46512 272.4
[M+K]+ 780.39446 261.9
[M+H-H2O]+ 724.42856 246.6
[M+HCOO]- 786.42950 273.1
[M+CH3COO]- 800.44515 298.2
[M+Na-2H]- 762.40597 305.2
[M]+ 741.43075 311.3
[M]- 741.43185 311.3
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.