CID 6445916

Lankacidin c 14-valerate

Structural Information

Molecular Formula
C30H41NO8
SMILES
CCCCC(=O)O[C@H]\1C[C@@H]2[C@H](C(=O)[C@]([C@@H](/C=C(\C=C/[C@H](C/C=C(\C=C1)/C)O)/C)NC(=O)C(=O)C)(C(=O)O2)C)C
InChI
InChI=1S/C30H41NO8/c1-7-8-9-26(34)38-23-15-12-18(2)10-13-22(33)14-11-19(3)16-25(31-28(36)21(5)32)30(6)27(35)20(4)24(17-23)39-29(30)37/h10-12,14-16,20,22-25,33H,7-9,13,17H2,1-6H3,(H,31,36)/b14-11-,15-12-,18-10-,19-16-/t20-,22+,23-,24-,25-,30+/m1/s1
InChIKey
NNTHJHYDULNYBN-AEFKKHODSA-N
Compound name
[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.2832 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.29048 256.8
[M+Na]+ 566.27242 252.8
[M-H]- 542.27592 237.0
[M+NH4]+ 561.31702 263.3
[M+K]+ 582.24636 254.5
[M+H-H2O]+ 526.28046 258.1
[M+HCOO]- 588.28140 248.1
[M+CH3COO]- 602.29705 249.9
[M+Na-2H]- 564.25787 256.9
[M]+ 543.28265 261.7
[M]- 543.28375 261.7
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

patents stripe