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]+ 303.15508 166.5
[M+Na]+ 325.13702 170.3
[M-H]- 301.14052 165.5
[M+NH4]+ 320.18162 180.7
[M+K]+ 341.11096 169.2
[M+H-H2O]+ 285.14506 161.1
[M+HCOO]- 347.14600 183.8
[M+CH3COO]- 361.16165 202.9
[M+Na-2H]- 323.12247 167.3
[M]+ 302.14725 165.4
[M]- 302.14835 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.