CID 71486734

Dtxsid201022994

Structural Information

Molecular Formula
C22H27N3O9S
SMILES
C[C@@H](C(=O)NC(CC1=CC=C(C=C1)O)C(O)S(=O)(=O)O)NC(=O)CNC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H27N3O9S/c1-14(24-19(27)12-23-22(30)34-13-16-5-3-2-4-6-16)20(28)25-18(21(29)35(31,32)33)11-15-7-9-17(26)10-8-15/h2-10,14,18,21,26,29H,11-13H2,1H3,(H,23,30)(H,24,27)(H,25,28)(H,31,32,33)/t14-,18?,21?/m0/s1
InChIKey
CBSFZLDIIHPGBM-DFLTZVLMSA-N
Compound name
1-hydroxy-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

509.1468 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.15408 211.4
[M+Na]+ 532.13602 208.6
[M-H]- 508.13952 211.9
[M+NH4]+ 527.18062 213.1
[M+K]+ 548.10996 208.1
[M+H-H2O]+ 492.14406 202.1
[M+HCOO]- 554.14500 221.2
[M+CH3COO]- 568.16065 239.2
[M+Na-2H]- 530.12147 210.1
[M]+ 509.14625 212.5
[M]- 509.14735 212.5
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.