CID 121231137

Lankacidinol 8-acetate

Structural Information

Molecular Formula
C27H37NO8
SMILES
C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)[C@H](C)O)/C)OC(=O)C)/C)O
InChI
InChI=1S/C27H37NO8/c1-15-7-10-20(31)14-22-17(3)24(32)27(6,26(34)36-22)23(28-25(33)18(4)29)13-16(2)9-12-21(11-8-15)35-19(5)30/h7-10,12-13,17-18,20-23,29,31H,11,14H2,1-6H3,(H,28,33)/b10-7+,12-9+,15-8+,16-13+/t17-,18+,20-,21+,22-,23-,27+/m1/s1
InChIKey
DVLNOPAQKKGNMX-URGHXTBYSA-N
Compound name
[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-13-hydroxy-2-[[(2S)-2-hydroxypropanoyl]amino]-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.25192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.25920 247.4
[M+Na]+ 526.24114 244.2
[M-H]- 502.24464 227.2
[M+NH4]+ 521.28574 255.1
[M+K]+ 542.21508 246.4
[M+H-H2O]+ 486.24918 249.5
[M+HCOO]- 548.25012 238.3
[M+CH3COO]- 562.26577 241.5
[M+Na-2H]- 524.22659 248.5
[M]+ 503.25137 251.0
[M]- 503.25247 251.0
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.