CID 131751524

Beta-d-galactopyranoside, (2alpha,3beta,5alpha,25r)-26-(beta-d-glucopyranosyloxy)-2,22-dihydroxyfurostan-3-yl o-beta-d-glucopyranosyl-(1-->3)-o-[o-beta-d-glucopyranosyl-(1-->3)-beta-d-glucopyranosyl-(1-->2)]-o-beta-d-glucopyranosyl-(1-->4)-

Structural Information

Molecular Formula
C63H106O35
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3
InChIKey
MFHFOWCCIUBMFM-UHFFFAOYSA-N
Compound name
2-[4-[16-[5-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1422.6515 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1423.6588 355.9
[M+Na]+ 1445.6407 360.1
[M-H]- 1421.6442 357.7
[M+NH4]+ 1440.6853 358.6
[M+K]+ 1461.6147 362.7
[M+H-H2O]+ 1405.6488 363.6
[M+HCOO]- 1467.6497 357.5
[M+CH3COO]- 1481.6654 358.1
[M+Na-2H]- 1443.6262 383.3
[M]+ 1422.6510 355.2
[M]- 1422.6520 355.2
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.