CID 123853

H-d-phe-pip-arg-pna

Structural Information

Molecular Formula
C27H36N8O5
SMILES
C1CCN([C@@H](C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C27H36N8O5/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31)/t21-,22+,23+/m1/s1
InChIKey
YDMBNDUHUNWWRP-VJBWXMMDSA-N
Compound name
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

96
References

1293
Patents

552.2809 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.28818 221.9
[M+Na]+ 575.27012 223.7
[M+NH4]+ 570.31472 222.3
[M+K]+ 591.24406 225.1
[M-H]- 551.27362 226.9
[M+Na-2H]- 573.25557 224.1
[M]+ 552.28035 222.2
[M]- 552.28145 222.2
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