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 286.9
[M+Na]+ 1211.0456 302.2
[M-H]- 1187.0491 291.3
[M+NH4]+ 1206.0902 293.7
[M+K]+ 1227.0196 288.4
[M+H-H2O]+ 1171.0537 290.8
[M+HCOO]- 1233.0546 294.1
[M+CH3COO]- 1247.0703 295.8
[M+Na-2H]- 1209.0311 302.3
[M]+ 1188.0559 308.7
[M]- 1188.0569 308.7
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.