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
2
Annotation Hits

4
References

27
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 219.2
[M+Na]+ 546.26736 221.8
[M-H]- 522.27086 224.7
[M+NH4]+ 541.31196 219.3
[M+K]+ 562.24130 222.7
[M+H-H2O]+ 506.27540 215.2
[M+HCOO]- 568.27634 222.1
[M+CH3COO]- 582.29199 246.4
[M+Na-2H]- 544.25281 214.8
[M]+ 523.27759 223.8
[M]- 523.27869 223.8
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

No patent data available for this compound.