CID 11329395

Kaitocephalin

Structural Information

Molecular Formula
C18H21Cl2N3O9
SMILES
C1C[C@@](N[C@H]1C[C@@H](C(=O)O)NC(=O)C2=CC(=C(C(=C2)Cl)O)Cl)([C@H]([C@H](C(=O)O)N)O)C(=O)O
InChI
InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1
InChIKey
AJQRDRIPQOAJCM-BWOKQULHSA-N
Compound name
(2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-[(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

108
Patents

493.0655 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.07278 194.0
[M+Na]+ 516.05472 195.6
[M-H]- 492.05822 191.5
[M+NH4]+ 511.09932 199.6
[M+K]+ 532.02866 193.7
[M+H-H2O]+ 476.06276 192.0
[M+HCOO]- 538.06370 193.7
[M+CH3COO]- 552.07935 230.5
[M+Na-2H]- 514.04017 186.5
[M]+ 493.06495 192.0
[M]- 493.06605 192.0
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

patents stripe