CID 469381

Val-val-apns-phe-val-val-nh2

Structural Information

Molecular Formula
C39H58N6O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N[C@@H](C(C)C)C(=O)O)O
InChI
InChI=1S/C39H58N6O8/c1-21(2)29(34(40)47)44-37(50)31(23(5)6)45-35(48)28(20-26-17-13-10-14-18-26)42-38(51)33(46)27(19-25-15-11-9-12-16-25)41-36(49)30(22(3)4)43-32(24(7)8)39(52)53/h9-18,21-24,27-33,43,46H,19-20H2,1-8H3,(H2,40,47)(H,41,49)(H,42,51)(H,44,50)(H,45,48)(H,52,53)/t27-,28?,29-,30-,31-,32-,33-/m0/s1
InChIKey
QGNLEEJIBLNNSC-FXZSTHRUSA-N
Compound name
(2S)-2-[[(2S)-1-[[(2S,3S)-4-[[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]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.43164 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.43892 271.9
[M+Na]+ 761.42086 272.2
[M-H]- 737.42436 279.7
[M+NH4]+ 756.46546 276.2
[M+K]+ 777.39480 265.0
[M+H-H2O]+ 721.42890 249.1
[M+HCOO]- 783.42984 276.7
[M+CH3COO]- 797.44549 303.8
[M+Na-2H]- 759.40631 311.4
[M]+ 738.43109 321.7
[M]- 738.43219 321.7
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.