CID 465706

Ac-trp-val-sta-leu-phe-nh2

Structural Information

Molecular Formula
C41H59N7O7
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C
InChI
InChI=1S/C41H59N7O7/c1-23(2)17-31(35(50)21-36(51)45-33(18-24(3)4)39(53)47-32(38(42)52)19-27-13-9-8-10-14-27)46-41(55)37(25(5)6)48-40(54)34(44-26(7)49)20-28-22-43-30-16-12-11-15-29(28)30/h8-16,22-25,31-35,37,43,50H,17-21H2,1-7H3,(H2,42,52)(H,44,49)(H,45,51)(H,46,55)(H,47,53)(H,48,54)/t31-,32-,33-,34-,35-,37-/m0/s1
InChIKey
LOFRCFVVFPXDGW-OPGKZIRUSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

761.4476 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.45488 272.6
[M+Na]+ 784.43682 274.4
[M-H]- 760.44032 278.9
[M+NH4]+ 779.48142 277.0
[M+K]+ 800.41076 269.9
[M+H-H2O]+ 744.44486 249.7
[M+HCOO]- 806.44580 277.4
[M+CH3COO]- 820.46145 306.1
[M+Na-2H]- 782.42227 305.3
[M]+ 761.44705 322.1
[M]- 761.44815 322.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.