CID 22834921

Castacrenin g

Structural Information

Molecular Formula
C54H28O32
SMILES
C1C2C(C3C4C5C6=C(C(=C7C8=C6C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)OC55C(C(=C(C5=O)O)C5=C(C(=C(C(=C5C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)C(=O)O4)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77)50(75)82-42(21)39(70)43(25)86-54(26,27)46(71)37(24)68/h1-4,14,26-27,40,44-45,55-70H,5H2
InChIKey
IVKFUZPXWZMSIV-UHFFFAOYSA-N
Compound name
7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.334,54.241,44.02,20.05,10.011,16.023,28.033,57.037,53.039,52.042,51.043,48.037,60]dohexaconta-5,7,9,11,13,15,23,25,27,29(57),30,32,34,39(52),40,42(51),43(48),44,46-nonadecaene-4,17,22,36,50,56,59,61-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1188.0564 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.0637 313.0
[M+Na]+ 1211.0456 320.1
[M+NH4]+ 1206.0902 317.2
[M+K]+ 1227.0196 326.6
[M-H]- 1187.0491 316.1
[M+Na-2H]- 1209.0311 327.9
[M]+ 1188.0559 316.6
[M]- 1188.0569 316.6
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.