CID 132534542

(2s)-1-[(2s)-2-[[(2s)-2-[[(2s,3r)-3-amino-8,8-dichloro-2-hydroxyoctanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C32H42Cl2N4O8
SMILES
CN([C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](CCCCC(Cl)Cl)N)O
InChI
InChI=1S/C32H42Cl2N4O8/c1-37(26(18-20-10-14-22(40)15-11-20)31(44)38-16-4-6-25(38)32(45)46)30(43)24(17-19-8-12-21(39)13-9-19)36-29(42)28(41)23(35)5-2-3-7-27(33)34/h8-15,23-28,39-41H,2-7,16-18,35H2,1H3,(H,36,42)(H,45,46)/t23-,24+,25+,26+,28+/m1/s1
InChIKey
NGZPFBMYYAIAEL-VETGFMSWSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-8,8-dichloro-2-hydroxyoctanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.238 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.24528 246.1
[M+Na]+ 703.22722 240.7
[M-H]- 679.23072 248.6
[M+NH4]+ 698.27182 243.3
[M+K]+ 719.20116 240.5
[M+H-H2O]+ 663.23526 239.7
[M+HCOO]- 725.23620 245.2
[M+CH3COO]- 739.25185 273.8
[M+Na-2H]- 701.21267 233.1
[M]+ 680.23745 247.9
[M]- 680.23855 247.9
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.