CID 90690

Boc-his(dnp)-oh

Structural Information

Molecular Formula
C17H19N5O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN(C=N1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1
InChIKey
KPGVUOQMOHGHEW-LBPRGKRZSA-N
Compound name
(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

375
Patents

421.12335 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13063 195.5
[M+Na]+ 444.11257 201.8
[M+NH4]+ 439.15717 204.8
[M+K]+ 460.08651 210.3
[M-H]- 420.11607 193.4
[M+Na-2H]- 442.09802 193.3
[M]+ 421.12280 198.2
[M]- 421.12390 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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