CID 6444901

Lankacidin c 8,14-disuccinate

Structural Information

Molecular Formula
C33H41NO13
SMILES
CC1C2CC(/C=C/C(=C/CC(/C=C/C(=C/C(C(C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)OC(=O)CCC(=O)O)/C)OC(=O)CCC(=O)O
InChI
InChI=1S/C33H41NO13/c1-18-6-9-22(45-28(40)14-12-26(36)37)10-8-19(2)16-25(34-31(43)21(4)35)33(5)30(42)20(3)24(47-32(33)44)17-23(11-7-18)46-29(41)15-13-27(38)39/h6-8,10-11,16,20,22-25H,9,12-15,17H2,1-5H3,(H,34,43)(H,36,37)(H,38,39)/b10-8+,11-7+,18-6+,19-16+
InChIKey
ZYJMGLJYPRFQOY-QUMYNZAVSA-N
Compound name
4-[[(3E,5E,9E,11E)-13-(3-carboxypropanoyloxy)-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-7-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.2578 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.26508 250.7
[M+Na]+ 682.24702 252.8
[M-H]- 658.25052 248.1
[M+NH4]+ 677.29162 250.5
[M+K]+ 698.22096 235.1
[M+H-H2O]+ 642.25506 230.2
[M+HCOO]- 704.25600 252.2
[M+CH3COO]- 718.27165 266.2
[M+Na-2H]- 680.23247 262.0
[M]+ 659.25725 264.8
[M]- 659.25835 264.8
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.