CID 453502

Val-val-pns-phe-val-val-nh2

Structural Information

Molecular Formula
C39H59N7O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)O)N
InChI
InChI=1S/C39H59N7O7/c1-21(2)29(40)36(50)46-31(23(5)6)37(51)42-27(19-25-15-11-9-12-16-25)33(47)39(53)43-28(20-26-17-13-10-14-18-26)35(49)45-32(24(7)8)38(52)44-30(22(3)4)34(41)48/h9-18,21-24,27-33,47H,19-20,40H2,1-8H3,(H2,41,48)(H,42,51)(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t27-,28-,29-,30-,31-,32-,33+/m0/s1
InChIKey
DATNEINZWXPFRR-XPTKUGARSA-N
Compound name
(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

737.4476 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.45488 275.4
[M+Na]+ 760.43682 275.5
[M-H]- 736.44032 283.0
[M+NH4]+ 755.48142 279.8
[M+K]+ 776.41076 269.4
[M+H-H2O]+ 720.44486 252.4
[M+HCOO]- 782.44580 280.0
[M+CH3COO]- 796.46145 307.5
[M+Na-2H]- 758.42227 316.2
[M]+ 737.44705 326.9
[M]- 737.44815 326.9
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.