CID 3086432

Brn 5655624

Structural Information

Molecular Formula
C20H33N5O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC1C=CC(C=C1)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
InChI
InChI=1S/C20H33N5O5/c1-11(2)17(23)19(28)24-14(8-5-12-3-6-13(21)7-4-12)18(27)25-15(20(29)30)9-10-16(22)26/h3-4,6-7,11-15,17H,5,8-10,21,23H2,1-2H3,(H2,22,26)(H,24,28)(H,25,27)(H,29,30)/t12?,13?,14-,15-,17-/m0/s1
InChIKey
WCHFUOSFNPNBCN-ASIQFLCUSA-N
Compound name
(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

423.24817 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.25545 204.5
[M+Na]+ 446.23739 201.1
[M-H]- 422.24089 203.4
[M+NH4]+ 441.28199 210.2
[M+K]+ 462.21133 202.1
[M+H-H2O]+ 406.24543 195.5
[M+HCOO]- 468.24637 219.5
[M+CH3COO]- 482.26202 242.4
[M+Na-2H]- 444.22284 194.5
[M]+ 423.24762 197.8
[M]- 423.24872 197.8
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