CID 453500

Pp-ser-pns-pro-ile-val-nh2

Structural Information

Molecular Formula
C38H54N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C38H54N6O8/c1-5-24(4)32(37(51)42-31(23(2)3)34(39)48)43-36(50)29-17-12-20-44(29)38(52)33(47)27(21-26-15-10-7-11-16-26)41-35(49)28(22-45)40-30(46)19-18-25-13-8-6-9-14-25/h6-11,13-16,23-24,27-29,31-33,45,47H,5,12,17-22H2,1-4H3,(H2,39,48)(H,40,46)(H,41,49)(H,42,51)(H,43,50)/t24-,27-,28-,29-,31-,32-,33+/m0/s1
InChIKey
ALWSKXTVFHLTCJ-GAUSJABNSA-N
Compound name
(2S)-N-[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

722.4003 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.40758 263.4
[M+Na]+ 745.38952 264.6
[M-H]- 721.39302 267.8
[M+NH4]+ 740.43412 266.8
[M+K]+ 761.36346 260.5
[M+H-H2O]+ 705.39756 240.0
[M+HCOO]- 767.39850 267.4
[M+CH3COO]- 781.41415 294.0
[M+Na-2H]- 743.37497 293.4
[M]+ 722.39975 304.3
[M]- 722.40085 304.3
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.