CID 3086431

Brn 5658607

Structural Information

Molecular Formula
C21H35N5O5
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)N
InChI
InChI=1S/C21H35N5O5/c1-3-12(2)18(24)20(29)25-15(9-6-13-4-7-14(22)8-5-13)19(28)26-16(21(30)31)10-11-17(23)27/h4-5,7-8,12-16,18H,3,6,9-11,22,24H2,1-2H3,(H2,23,27)(H,25,29)(H,26,28)(H,30,31)/t12-,13?,14?,15-,16-,18-/m0/s1
InChIKey
PIBFCSFJWSOWNH-WZTTZCIUSA-N
Compound name
(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.26382 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.27110 208.7
[M+Na]+ 460.25304 204.9
[M-H]- 436.25654 207.4
[M+NH4]+ 455.29764 213.9
[M+K]+ 476.22698 205.7
[M+H-H2O]+ 420.26108 199.5
[M+HCOO]- 482.26202 223.4
[M+CH3COO]- 496.27767 245.2
[M+Na-2H]- 458.23849 198.2
[M]+ 437.26327 202.3
[M]- 437.26437 202.3
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.