CID 460633

Chembl89470

Structural Information

Molecular Formula
C29H34O15
SMILES
C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CC[C@@]23[C@@H]([C@H]([C@@](O2)([C@@]([C@H](O3)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C29H34O15/c1-14(20(40-16(3)30)15(2)13-19-9-7-6-8-10-19)11-12-27-21(41-17(4)31)22(42-18(5)32)29(44-27,26(37)38)28(39,25(35)36)23(43-27)24(33)34/h6-10,15,20-23,39H,1,11-13H2,2-5H3,(H,33,34)(H,35,36)(H,37,38)/t15-,20-,21-,22-,23-,27+,28-,29+/m1/s1
InChIKey
WREJHQHCOHIGLU-KGHFQXIMSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-6,7-diacetyloxy-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.18976 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.19704 214.1
[M+Na]+ 645.17898 214.5
[M-H]- 621.18248 217.8
[M+NH4]+ 640.22358 216.4
[M+K]+ 661.15292 207.6
[M+H-H2O]+ 605.18702 201.5
[M+HCOO]- 667.18796 218.7
[M+CH3COO]- 681.20361 258.0
[M+Na-2H]- 643.16443 237.5
[M]+ 622.18921 231.9
[M]- 622.19031 231.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.