CID 132887

149759-96-6

Structural Information

Molecular Formula
C22H38N4O3S2
SMILES
CC(C)[C@@H](CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@H](CS)N
InChI
InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1
InChIKey
QISLMXIYRQCLIR-FUMNGEBKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

55
Patents

470.23853 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.24581 207.0
[M+Na]+ 493.22775 206.7
[M+NH4]+ 488.27235 209.5
[M+K]+ 509.20169 202.1
[M-H]- 469.23125 206.4
[M+Na-2H]- 491.21320 206.4
[M]+ 470.23798 206.7
[M]- 470.23908 206.7
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

patents stripe