CID 168849

Pectolinarin

Structural Information

Molecular Formula
C29H34O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
InChIKey
DUXQKCCELUKXOE-CBBZIXHGSA-N
Compound name
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

312
Patents

622.18976 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.19704 242.9
[M+Na]+ 645.17898 246.9
[M-H]- 621.18248 238.7
[M+NH4]+ 640.22358 244.3
[M+K]+ 661.15292 241.4
[M+H-H2O]+ 605.18702 235.4
[M+HCOO]- 667.18796 246.1
[M+CH3COO]- 681.20361 250.0
[M+Na-2H]- 643.16443 265.8
[M]+ 622.18921 252.7
[M]- 622.19031 252.7
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

patents stripe