CID 453176

Mcds-3

Structural Information

Molecular Formula
C56H84NO36S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)OCC2C3C(C(C(O2)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O3)C(C9O)O)C[N+]1=CC=CC=C1)CO)CO)CO)CO)CO)O)O)C
InChI
InChI=1S/C56H84NO36S/c1-18-9-19(2)49(20(3)10-18)94(77,78)79-17-27-48-34(69)41(76)56(86-27)92-47-26(16-62)85-55(40(75)33(47)68)91-46-25(15-61)84-54(39(74)32(46)67)90-45-24(14-60)83-53(38(73)31(45)66)89-44-23(13-59)82-52(37(72)30(44)65)88-43-22(12-58)81-51(36(71)29(43)64)87-42-21(11-57-7-5-4-6-8-57)80-50(93-48)35(70)28(42)63/h4-10,21-48,50-56,58-76H,11-17H2,1-3H3/q+1
InChIKey
CDTJCVLGFBBRAU-UHFFFAOYSA-N
Compound name
[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,10,25,30,35-pentakis(hydroxymethyl)-20-(pyridin-1-ium-1-ylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-15-yl]methyl 2,4,6-trimethylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

1378.4493 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1379.4566 307.6
[M+Na]+ 1401.4385 326.0
[M-H]- 1377.4420 312.4
[M+NH4]+ 1396.4831 314.6
[M+K]+ 1417.4125 312.7
[M+H-H2O]+ 1361.4466 313.0
[M+HCOO]- 1423.4475 314.8
[M+CH3COO]- 1437.4632 315.1
[M+Na-2H]- 1399.4240 316.6
[M]+ 1378.4488 320.2
[M]- 1378.4498 320.2
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

patents stripe