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 295.3
[M+Na]+ 1213.0976 310.6
[M-H]- 1189.1011 298.7
[M+NH4]+ 1208.1422 301.1
[M+K]+ 1229.0716 296.2
[M+H-H2O]+ 1173.1057 295.1
[M+HCOO]- 1235.1066 301.5
[M+CH3COO]- 1249.1223 302.9
[M+Na-2H]- 1211.0831 305.8
[M]+ 1190.1079 311.0
[M]- 1190.1089 311.0
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.