CID 9904782

(3r,4r)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-cyclopentene-1-carboxylic acid

Structural Information

Molecular Formula
C15H26N4O3
SMILES
CCC(CC)C([C@@H]1C=C(C[C@H]1N=C(N)N)C(=O)O)NC(=O)C
InChI
InChI=1S/C15H26N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h6,9,11-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12-,13?/m1/s1
InChIKey
VHIIFCQTFKJDBR-ZNRZSNADSA-N
Compound name
(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.2005 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20778 178.1
[M+Na]+ 333.18972 179.4
[M-H]- 309.19322 180.0
[M+NH4]+ 328.23432 192.3
[M+K]+ 349.16366 178.8
[M+H-H2O]+ 293.19776 170.4
[M+HCOO]- 355.19870 198.7
[M+CH3COO]- 369.21435 218.6
[M+Na-2H]- 331.17517 171.9
[M]+ 310.19995 173.7
[M]- 310.20105 173.7
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.