CID 131752694

Psiguavin

Structural Information

Molecular Formula
C55H34O31
SMILES
C1C(C2C3=CC(=O)C4(C3C5(C6C7=C(C5=O)C(C(C8C9C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O9)O)O)O)O)O)O)OC(=O)C3=C(C(=C(C(=C3)C3=C(C6=C(C(=C3O)O)O)C(=O)O8)O)O)O)OC7=O)C3=C(C=C(C1=C3O2)O)O)OC4=O)O)O
InChI
InChI=1S/C55H34O31/c56-14-6-15(57)24-25-26-29-30(55(47(26)72)46-13(5-20(61)54(46,79)53(78)86-55)41-18(60)2-8(14)42(24)82-41)28-27-21(37(68)40(71)38(28)69)9-1-12(32(63)39(70)31(9)62)50(75)81-19-7-80-48(73)10-3-16(58)33(64)35(66)22(10)23-11(4-17(59)34(65)36(23)67)49(74)83-43(19)45(85-51(27)76)44(25)84-52(29)77/h1,3-6,18-19,25,30,41,43-46,56-60,62-71,79H,2,7H2
InChIKey
VSPCKOOTYYLLDQ-UHFFFAOYSA-N
Compound name
9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1190.1084 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.1157 316.2
[M+Na]+ 1213.0976 323.9
[M+NH4]+ 1208.1422 320.4
[M+K]+ 1229.0716 330.4
[M-H]- 1189.1011 319.2
[M+Na-2H]- 1211.0831 326.7
[M]+ 1190.1079 319.8
[M]- 1190.1089 319.8
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.