CID 3086433

Brn 5660392

Structural Information

Molecular Formula
C22H37N5O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC1C=CC(C=C1)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC
InChI
InChI=1S/C22H37N5O5/c1-4-13(2)19(25-3)21(30)26-16(10-7-14-5-8-15(23)9-6-14)20(29)27-17(22(31)32)11-12-18(24)28/h5-6,8-9,13-17,19,25H,4,7,10-12,23H2,1-3H3,(H2,24,28)(H,26,30)(H,27,29)(H,31,32)/t13-,14?,15?,16-,17-,19-/m0/s1
InChIKey
OHVOFSJWCODEFL-LKWKWSJPSA-N
Compound name
(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.27948 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.28676 212.8
[M+Na]+ 474.26870 208.5
[M-H]- 450.27220 211.7
[M+NH4]+ 469.31330 217.6
[M+K]+ 490.24264 209.4
[M+H-H2O]+ 434.27674 203.4
[M+HCOO]- 496.27768 227.7
[M+CH3COO]- 510.29333 248.4
[M+Na-2H]- 472.25415 202.9
[M]+ 451.27893 207.7
[M]- 451.28003 207.7
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.