CID 155802224

2-[[(5r)-5-hydroxy-5-(hydroxymethyl)-3-(1-hydroxypropan-2-ylamino)-2-methoxycyclohex-2-en-1-ylidene]amino]acetic acid

Structural Information

Molecular Formula
C13H22N2O6
SMILES
CC(CO)NC1=C(C(=NCC(=O)O)C[C@](C1)(CO)O)OC
InChI
InChI=1S/C13H22N2O6/c1-8(6-16)15-10-4-13(20,7-17)3-9(12(10)21-2)14-5-11(18)19/h8,15-17,20H,3-7H2,1-2H3,(H,18,19)/t8?,13-/m0/s1
InChIKey
HWSJJSITUUMTSO-RLROJCQXSA-N
Compound name
2-[[(5R)-5-hydroxy-5-(hydroxymethyl)-3-(1-hydroxypropan-2-ylamino)-2-methoxycyclohex-2-en-1-ylidene]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1478 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.155076 166.5
[M+Na]+ 325.137018 170.3
[M-H]- 301.140524 165.5
[M+NH4]+ 320.181623 180.7
[M+K]+ 341.110958 169.2
[M+H-H2O]+ 285.145060 161.1
[M+HCOO]- 347.146001 183.8
[M+CH3COO]- 361.161651 202.9
[M+Na-2H]- 323.122466 167.3
[M]+ 302.14725142 165.4
[M]- 302.14834858 165.4
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.