CID 6445918

Lankacidin c 8,14-divalerate

Structural Information

Molecular Formula
C35H49NO9
SMILES
CCCCC(=O)O[C@H]\1C/C=C(\C=C/[C@H](C[C@@H]2[C@H](C(=O)[C@]([C@@H](/C=C(\C=C1)/C)NC(=O)C(=O)C)(C(=O)O2)C)C)OC(=O)CCCC)/C
InChI
InChI=1S/C35H49NO9/c1-8-10-12-30(38)43-26-17-14-22(3)15-19-27(44-31(39)13-11-9-2)21-28-24(5)32(40)35(7,34(42)45-28)29(20-23(4)16-18-26)36-33(41)25(6)37/h14-16,18-20,24,26-29H,8-13,17,21H2,1-7H3,(H,36,41)/b18-16-,19-15-,22-14-,23-20-/t24-,26+,27-,28-,29-,35+/m1/s1
InChIKey
CRIOPWFYUUNKPD-QXPOWKIRSA-N
Compound name
[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-13-pentanoyloxy-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-7-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.34076 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.34804 275.9
[M+Na]+ 650.32998 269.6
[M-H]- 626.33348 256.0
[M+NH4]+ 645.37458 279.4
[M+K]+ 666.30392 271.9
[M+H-H2O]+ 610.33802 276.6
[M+HCOO]- 672.33896 266.0
[M+CH3COO]- 686.35461 265.2
[M+Na-2H]- 648.31543 273.8
[M]+ 627.34021 283.3
[M]- 627.34131 283.3
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.