CID 85263314

Gladiatoside b2

Structural Information

Molecular Formula
C47H56O25
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)OC(=O)C6=CC=CC=C6OC)O)C7=CC=C(C=C7)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H56O25/c1-16-28(50)33(55)36(58)44(64-16)63-15-26-31(53)35(57)42(72-45-37(59)34(56)29(51)17(2)65-45)47(69-26)71-41-32(54)27-23(49)13-21(14-25(27)68-39(41)19-9-11-20(48)12-10-19)67-46-38(60)40(30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-14,16-18,26,28-31,33-38,40,42,44-53,55-60H,15H2,1-4H3
InChIKey
VUBCUXVHRXVASQ-UHFFFAOYSA-N
Compound name
[2-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.3111 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.3184 305.8
[M+Na]+ 1043.3003 310.4
[M-H]- 1019.3038 306.1
[M+NH4]+ 1038.3449 308.8
[M+K]+ 1059.2743 304.9
[M+H-H2O]+ 1003.3084 304.7
[M+HCOO]- 1065.3093 309.1
[M+CH3COO]- 1079.3250 311.3
[M+Na-2H]- 1041.2858 334.7
[M]+ 1020.3106 321.1
[M]- 1020.3116 321.1
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.