CID 122140

Substance p (6-11)

Structural Information

Molecular Formula
C36H52N8O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)N
InChI
InChI=1S/C36H52N8O7S/c1-22(2)18-27(35(50)42-26(32(39)47)16-17-52-3)41-31(46)21-40-34(49)28(19-23-10-6-4-7-11-23)44-36(51)29(20-24-12-8-5-9-13-24)43-33(48)25(37)14-15-30(38)45/h4-13,22,25-29H,14-21,37H2,1-3H3,(H2,38,45)(H2,39,47)(H,40,49)(H,41,46)(H,42,50)(H,43,48)(H,44,51)/t25-,26-,27-,28-,29-/m0/s1
InChIKey
JRJICHIAKDIPMB-ZIUUJSQJSA-N
Compound name
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

118
Patents

740.368 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.37528 274.2
[M+Na]+ 763.35722 276.0
[M-H]- 739.36072 279.2
[M+NH4]+ 758.40182 278.6
[M+K]+ 779.33116 271.5
[M+H-H2O]+ 723.36526 252.9
[M+HCOO]- 785.36620 278.9
[M+CH3COO]- 799.38185 305.6
[M+Na-2H]- 761.34267 313.4
[M]+ 740.36745 324.2
[M]- 740.36855 324.2
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