CID 66577046

Captisol

Structural Information

Molecular Formula
C50H86O41S2
SMILES
C(CCS(=O)(=O)O)COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)OCCCCS(=O)(=O)O)O
InChI
InChI=1S/C50H86O41S2/c51-9-16-36-23(57)29(63)45(78-16)86-38-18(11-53)80-47(31(65)25(38)59)88-40-20(13-55)82-49(33(67)27(40)61)90-42-22(15-76-5-1-3-7-92(70,71)72)84-50(43(35(42)69)77-6-2-4-8-93(73,74)75)91-41-21(14-56)83-48(34(68)28(41)62)89-39-19(12-54)81-46(32(66)26(39)60)87-37-17(10-52)79-44(85-36)30(64)24(37)58/h16-69H,1-15H2,(H,70,71,72)(H,73,74,75)
InChIKey
UKAWYWGUNZUQQR-UHFFFAOYSA-N
Compound name
4-[[36,37,38,39,40,41,42,43,44,45,46,48,49-tridecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-47-(4-sulfobutoxy)-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-10-yl]methoxy]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

273
References

1
Patents

1406.4086 Da
Monoisotopic Mass

-14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1407.4159 307.5
[M+Na]+ 1429.3978 325.3
[M-H]- 1405.4013 312.4
[M+NH4]+ 1424.4424 314.2
[M+K]+ 1445.3718 312.6
[M+H-H2O]+ 1389.4059 313.1
[M+HCOO]- 1451.4068 314.5
[M+CH3COO]- 1465.4225 314.8
[M+Na-2H]- 1427.3833 316.2
[M]+ 1406.4081 317.4
[M]- 1406.4091 317.4
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.