CID 471363

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

Structural Information

Molecular Formula
C39H58N6O7
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=CC=CC=C2)NC(=O)C
InChI
InChI=1S/C39H58N6O7/c1-23(2)18-29(43-39(52)35(25(5)6)45-38(51)32(41-26(7)46)21-28-16-12-9-13-17-28)33(47)22-34(48)42-31(19-24(3)4)37(50)44-30(36(40)49)20-27-14-10-8-11-15-27/h8-17,23-25,29-33,35,47H,18-22H2,1-7H3,(H2,40,49)(H,41,46)(H,42,48)(H,43,52)(H,44,50)(H,45,51)/t29-,30-,31-,32-,33-,35-/m0/s1
InChIKey
SFTVYNWMCWFKCX-SUUSVYONSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]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

1
References

0
Patents

722.4367 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.44398 269.8
[M+Na]+ 745.42592 271.0
[M-H]- 721.42942 276.3
[M+NH4]+ 740.47052 274.0
[M+K]+ 761.39986 263.6
[M+H-H2O]+ 705.43396 247.4
[M+HCOO]- 767.43490 274.6
[M+CH3COO]- 781.45055 301.5
[M+Na-2H]- 743.41137 308.1
[M]+ 722.43615 318.1
[M]- 722.43725 318.1
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.