CID 155802454

Dtxsid301334239

Structural Information

Molecular Formula
C32H43ClN4O8
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](CCCCCCl)N)O
InChI
InChI=1S/C32H43ClN4O8/c1-36(27(19-21-10-14-23(39)15-11-21)31(43)37-17-5-7-26(37)32(44)45)30(42)25(18-20-8-12-22(38)13-9-20)35-29(41)28(40)24(34)6-3-2-4-16-33/h8-15,24-28,38-40H,2-7,16-19,34H2,1H3,(H,35,41)(H,44,45)/t24-,25+,26+,27-,28+/m0/s1
InChIKey
ZLZNALHCFDVNII-RKJAVHAZSA-N
Compound name
(2R)-1-[(2S)-2-[[(2R)-2-[[(2R,3S)-3-amino-8-chloro-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

646.2769 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.28418 246.2
[M+Na]+ 669.26612 240.2
[M-H]- 645.26962 248.6
[M+NH4]+ 664.31072 243.6
[M+K]+ 685.24006 240.1
[M+H-H2O]+ 629.27416 238.0
[M+HCOO]- 691.27510 250.1
[M+CH3COO]- 705.29075 270.3
[M+Na-2H]- 667.25157 233.8
[M]+ 646.27635 246.2
[M]- 646.27745 246.2
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.