CID 3008164

(2r)-2-[[(2s)-2-[benzyloxycarbonyl(nitro)amino]-5-guanidino-pentanoyl]amino]-3-benzylsulfanyl-propanoic acid

Structural Information

Molecular Formula
C24H30N6O7S
SMILES
C1=CC=C(C=C1)COC(=O)N([C@@H](CCCN=C(N)N)C(=O)N[C@@H](CSCC2=CC=CC=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C24H30N6O7S/c25-23(26)27-13-7-12-20(29(30(35)36)24(34)37-14-17-8-3-1-4-9-17)21(31)28-19(22(32)33)16-38-15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,28,31)(H,32,33)(H4,25,26,27)/t19-,20-/m0/s1
InChIKey
XERTZDNBZFXPOK-PMACEKPBSA-N
Compound name
(2R)-3-benzylsulfanyl-2-[[(2S)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.1897 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.19698 220.6
[M+Na]+ 569.17892 213.9
[M-H]- 545.18242 224.0
[M+NH4]+ 564.22352 237.3
[M+K]+ 585.15286 209.6
[M+H-H2O]+ 529.18696 213.0
[M+HCOO]- 591.18790 227.5
[M+CH3COO]- 605.20355 252.2
[M+Na-2H]- 567.16437 219.7
[M]+ 546.18915 218.3
[M]- 546.19025 218.3
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

No patent data available for this compound.