CID 6448738

Wb 2663b

Structural Information

Molecular Formula
C27H41NO8
SMILES
C[C@H]1CC([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H](C3(C[C@@](O2)(C)O)CO3)O)C)NC(=O)/C=C/[C@H](C)OC(=O)C
InChI
InChI=1S/C27H41NO8/c1-16(8-11-23-25(31)27(15-33-27)14-26(6,32)36-23)7-10-22-17(2)13-21(19(4)35-22)28-24(30)12-9-18(3)34-20(5)29/h7-9,11-12,17-19,21-23,25,31-32H,10,13-15H2,1-6H3,(H,28,30)/b11-8+,12-9+,16-7+/t17-,18-,19+,21?,22-,23+,25+,26-,27?/m0/s1
InChIKey
PJKVJJDQXZARCA-AYSBKWRUSA-N
Compound name
[(E,2S)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

7
Patents

507.2832 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.29048 218.3
[M+Na]+ 530.27242 224.2
[M+NH4]+ 525.31702 222.8
[M+K]+ 546.24636 220.9
[M-H]- 506.27592 228.3
[M+Na-2H]- 528.25787 219.5
[M]+ 507.28265 222.8
[M]- 507.28375 222.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe