CID 21125884

74551-31-8

Structural Information

Molecular Formula
C26H36N6O5
SMILES
CC(C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C26H36N6O5/c1-17(2)23(28)26(35)31-22(16-18-8-4-3-5-9-18)25(34)30-21(10-6-7-15-27)24(33)29-19-11-13-20(14-12-19)32(36)37/h3-5,8-9,11-14,17,21-23H,6-7,10,15-16,27-28H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t21-,22-,23+/m0/s1
InChIKey
KUTLEOVWSDUMCM-RJGXRXQPSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-nitrophenyl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

512.2747 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28198 220.9
[M+Na]+ 535.26392 215.3
[M-H]- 511.26742 224.0
[M+NH4]+ 530.30852 222.6
[M+K]+ 551.23786 210.8
[M+H-H2O]+ 495.27196 214.3
[M+HCOO]- 557.27290 240.0
[M+CH3COO]- 571.28855 251.1
[M+Na-2H]- 533.24937 217.1
[M]+ 512.27415 215.0
[M]- 512.27525 215.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe