CID 102602408

Z-leu-arg-betana . hcl

Structural Information

Molecular Formula
C30H38N6O4
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C30H38N6O4/c1-20(2)17-26(36-30(39)40-19-21-9-4-3-5-10-21)28(38)35-25(13-8-16-33-29(31)32)27(37)34-24-15-14-22-11-6-7-12-23(22)18-24/h3-7,9-12,14-15,18,20,25-26H,8,13,16-17,19H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)(H4,31,32,33)/t25-,26-/m0/s1
InChIKey
AWLJPELFPHVNDX-UIOOFZCWSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.2955 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.30278 231.7
[M+Na]+ 569.28472 227.1
[M-H]- 545.28822 236.7
[M+NH4]+ 564.32932 234.2
[M+K]+ 585.25866 226.5
[M+H-H2O]+ 529.29276 220.1
[M+HCOO]- 591.29370 251.0
[M+CH3COO]- 605.30935 269.0
[M+Na-2H]- 567.27017 228.8
[M]+ 546.29495 229.3
[M]- 546.29605 229.3
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

No patent data available for this compound.