CID 5275966

(3s,4r)-3-acetamido-4-guanidino-2-[(r)-hydroxy-[propyl(sec-butyl)amino]methyl]-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C17H31N5O5
SMILES
CCCN([C@@H](C1[C@H]([C@@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)O)C(C)CC
InChI
InChI=1S/C17H31N5O5/c1-5-7-22(9(3)6-2)15(24)14-13(20-10(4)23)11(21-17(18)19)8-12(27-14)16(25)26/h8-9,11,13-15,24H,5-7H2,1-4H3,(H,20,23)(H,25,26)(H4,18,19,21)/t9?,11-,13+,14?,15-/m1/s1
InChIKey
SEEFZLPDSKYLMS-VGBHATHXSA-N
Compound name
(3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.2325 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.23978 198.5
[M+Na]+ 408.22172 197.9
[M-H]- 384.22522 200.6
[M+NH4]+ 403.26632 206.2
[M+K]+ 424.19566 200.2
[M+H-H2O]+ 368.22976 189.5
[M+HCOO]- 430.23070 215.8
[M+CH3COO]- 444.24635 238.4
[M+Na-2H]- 406.20717 191.8
[M]+ 385.23195 195.4
[M]- 385.23305 195.4
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.