CID 5278627

3-(1-acetylamino-2-azepan-1-yl-2-oxo-ethyl)-4-(diaminomethyl-amino)-1-hydroxy-cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C17H29N5O5
SMILES
CC(=O)NC([C@H]1C[C@@](C[C@@H]1N=C(N)N)(C(=O)O)O)C(=O)N2CCCCCC2
InChI
InChI=1S/C17H29N5O5/c1-10(23)20-13(14(24)22-6-4-2-3-5-7-22)11-8-17(27,15(25)26)9-12(11)21-16(18)19/h11-13,27H,2-9H2,1H3,(H,20,23)(H,25,26)(H4,18,19,21)/t11-,12-,13?,17+/m0/s1
InChIKey
YMHKQEILLXSHEY-LEWIWQHBSA-N
Compound name
(1R,3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.21686 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.22414 188.4
[M+Na]+ 406.20608 185.6
[M-H]- 382.20958 191.3
[M+NH4]+ 401.25068 198.1
[M+K]+ 422.18002 190.9
[M+H-H2O]+ 366.21412 179.4
[M+HCOO]- 428.21506 201.7
[M+CH3COO]- 442.23071 224.8
[M+Na-2H]- 404.19153 182.6
[M]+ 383.21631 175.8
[M]- 383.21741 175.8
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.