CID 154700038

Ns00117749

Structural Information

Molecular Formula
C30H22O8
SMILES
C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C2C6=C(C=C5C=C4)C(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O
InChI
InChI=1S/C30H22O8/c31-24-19-12-14-9-8-13-4-3-7-16-15-5-1-2-6-17(15)23(22(14)21(13)16)18(19)10-11-20(24)37-30-27(34)25(32)26(33)28(38-30)29(35)36/h1-12,25-28,30-34H,(H,35,36)/t25-,26-,27+,28-,30+/m0/s1
InChIKey
VYNUATGPWOYQRU-NEOPOEGOSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(18-hydroxy-19-hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22),18,20-dodecaenyl)oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.13147 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.13875 220.4
[M+Na]+ 533.12069 237.5
[M+NH4]+ 528.16529 227.5
[M+K]+ 549.09463 229.8
[M-H]- 509.12419 226.2
[M+Na-2H]- 531.10614 221.9
[M]+ 510.13092 224.8
[M]- 510.13202 224.8
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.