CID 154699486

Ns00117251

Structural Information

Molecular Formula
C30H22O8
SMILES
C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C2C6=C(C=C5C=C4)C(=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
InChI
InChI=1S/C30H22O8/c31-20-11-10-18-19(27(20)37-30-26(34)24(32)25(33)28(38-30)29(35)36)12-14-9-8-13-4-3-7-16-15-5-1-2-6-17(15)23(18)22(14)21(13)16/h1-12,24-26,28,30-34H,(H,35,36)/t24-,25-,26+,28-,30+/m0/s1
InChIKey
AQEIIITVYFRNER-ZLBJCVPKSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(19-hydroxy-18-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 215.8
[M+Na]+ 533.12069 222.1
[M-H]- 509.12419 220.1
[M+NH4]+ 528.16529 221.8
[M+K]+ 549.09463 219.6
[M+H-H2O]+ 493.12873 203.9
[M+HCOO]- 555.12967 220.2
[M+CH3COO]- 569.14532 221.2
[M+Na-2H]- 531.10614 220.1
[M]+ 510.13092 219.7
[M]- 510.13202 219.7
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.