CID 172407809

1'-carboxy-chondrochloren a

Structural Information

Molecular Formula
C28H42ClNO9
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)OC)O)OC)/C)O
InChI
InChI=1S/C28H42ClNO9/c1-7-8-9-15(2)23(32)17(4)24(33)16(3)12-22(38-5)25(34)26(39-6)27(35)30-20(28(36)37)14-18-10-11-21(31)19(29)13-18/h10-13,15,17,20,22-23,25-26,31-32,34H,7-9,14H2,1-6H3,(H,30,35)(H,36,37)/b16-12+/t15-,17+,20-,22-,23+,25-,26-/m1/s1
InChIKey
HYQSCHJXSUDQHR-YEIDZEKPSA-N
Compound name
(2R)-3-(3-chloro-4-hydroxyphenyl)-2-[[(E,2R,3R,4R,8S,9S,10R)-3,9-dihydroxy-2,4-dimethoxy-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

571.2548 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.26208 221.4
[M+Na]+ 594.24402 230.3
[M-H]- 570.24752 228.7
[M+NH4]+ 589.28862 232.8
[M+K]+ 610.21796 228.9
[M+H-H2O]+ 554.25206 224.7
[M+HCOO]- 616.25300 208.3
[M+CH3COO]- 630.26865 253.6
[M+Na-2H]- 592.22947 212.9
[M]+ 571.25425 219.3
[M]- 571.25535 219.3
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.