CID 453666

Phenylacetyl-seryl-phenylnorstatyl-prolyl-isoleucyl-valine-amide

Structural Information

Molecular Formula
C37H52N6O8
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)CC3=CC=CC=C3)O
InChI
InChI=1S/C37H52N6O8/c1-5-23(4)31(36(50)41-30(22(2)3)33(38)47)42-35(49)28-17-12-18-43(28)37(51)32(46)26(19-24-13-8-6-9-14-24)40-34(48)27(21-44)39-29(45)20-25-15-10-7-11-16-25/h6-11,13-16,22-23,26-28,30-32,44,46H,5,12,17-21H2,1-4H3,(H2,38,47)(H,39,45)(H,40,48)(H,41,50)(H,42,49)/t23-,26-,27-,28-,30-,31-,32+/m0/s1
InChIKey
GDUDWQUHDGDCMA-VEVQPNQESA-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-[(2-phenylacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.38464 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.39192 260.6
[M+Na]+ 731.37386 261.8
[M-H]- 707.37736 265.0
[M+NH4]+ 726.41846 264.0
[M+K]+ 747.34780 257.8
[M+H-H2O]+ 691.38190 237.3
[M+HCOO]- 753.38284 264.7
[M+CH3COO]- 767.39849 291.5
[M+Na-2H]- 729.35931 290.5
[M]+ 708.38409 301.6
[M]- 708.38519 301.6
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.