CID 131751205

Castacrenin d

Structural Information

Molecular Formula
C48H30O30
SMILES
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68)
InChIKey
VARQYHJHQAIRAT-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-2-(7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1086.0822 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.0895 304.6
[M+Na]+ 1109.0714 317.3
[M-H]- 1085.0749 306.2
[M+NH4]+ 1104.1160 308.8
[M+K]+ 1125.0454 296.0
[M+H-H2O]+ 1069.0795 298.2
[M+HCOO]- 1131.0804 309.0
[M+CH3COO]- 1145.0961 310.6
[M+Na-2H]- 1107.0569 321.5
[M]+ 1086.0817 321.3
[M]- 1086.0827 321.3
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

patents stripe