CID 172407811

1'-carboxy-chondrochloren b

Structural Information

Molecular Formula
C29H44ClNO9
SMILES
CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N[C@H](CC1=CC(=C(C=C1)O)Cl)C(=O)O)OCC)O)OC)/C)O
InChI
InChI=1S/C29H44ClNO9/c1-7-9-10-16(3)24(33)18(5)25(34)17(4)13-23(39-6)26(35)27(40-8-2)28(36)31-21(29(37)38)15-19-11-12-22(32)20(30)14-19/h11-14,16,18,21,23-24,26-27,32-33,35H,7-10,15H2,1-6H3,(H,31,36)(H,37,38)/b17-13+/t16-,18+,21-,23-,24+,26-,27-/m1/s1
InChIKey
GOTORXHCOMNKGN-HKTLKUQXSA-N
Compound name
(2R)-3-(3-chloro-4-hydroxyphenyl)-2-[[(E,2R,3R,4R,8S,9S,10R)-2-ethoxy-3,9-dihydroxy-4-methoxy-6,8,10-trimethyl-7-oxotetradec-5-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.27045 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.27773 224.7
[M+Na]+ 608.25967 233.4
[M-H]- 584.26317 231.6
[M+NH4]+ 603.30427 236.1
[M+K]+ 624.23361 232.4
[M+H-H2O]+ 568.26771 227.8
[M+HCOO]- 630.26865 211.2
[M+CH3COO]- 644.28430 256.3
[M+Na-2H]- 606.24512 215.7
[M]+ 585.26990 222.6
[M]- 585.27100 222.6
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.