CID 16185752

Xwkigiqtpivwiv-rpgrqppvsa-n

Structural Information

Molecular Formula
C55H36O31
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]5[C@@H]6[C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C(=O)C4(C1C(=O)O5)O3)O)C(=O)O6)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C55H36O31/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-21)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2/t20-,22+,31+,32?,44+,46+,47-,48-,55?/m0/s1
InChIKey
XWKIGIQTPIVWIV-RPGRQPPVSA-N
Compound name
(1R,2R,20R,44S,45R,49R,50S)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.042,47.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-hexadecaene-4,17,22,36,52,55-hexone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

1192.124 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.1313 299.6
[M+Na]+ 1215.1132 314.2
[M-H]- 1191.1167 303.0
[M+NH4]+ 1210.1578 305.5
[M+K]+ 1231.0872 299.6
[M+H-H2O]+ 1175.1213 299.0
[M+HCOO]- 1237.1222 305.7
[M+CH3COO]- 1251.1379 307.2
[M+Na-2H]- 1213.0987 315.2
[M]+ 1192.1235 318.9
[M]- 1192.1245 318.9
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.