CID 6448739

Wb 2663c

Structural Information

Molecular Formula
C27H41NO9
SMILES
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@]3(CO3)[C@H]([C@](O2)(C)O)O)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C
InChI
InChI=1S/C27H41NO9/c1-15(8-11-22-24(31)27(14-34-27)25(32)26(6,33)37-22)7-10-21-16(2)13-20(18(4)36-21)28-23(30)12-9-17(3)35-19(5)29/h7-9,11-12,16-18,20-22,24-25,31-33H,10,13-14H2,1-6H3,(H,28,30)/b11-8+,12-9-,15-7+/t16-,17-,18+,20+,21-,22+,24+,25-,26+,27-/m0/s1
InChIKey
DQTXAXNYLWRTPB-JIIHKXJQSA-N
Compound name
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,4R,5R,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

523.27814 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.28542 220.3
[M+Na]+ 546.26736 225.7
[M+NH4]+ 541.31196 224.0
[M+K]+ 562.24130 223.3
[M-H]- 522.27086 229.5
[M+Na-2H]- 544.25281 220.6
[M]+ 523.27759 224.4
[M]- 523.27869 224.4
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

No patent data available for this compound.