CID 49769218

5,10,15,20,25,30-hexakis(hydroxymethyl)-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol & n-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

Structural Information

Molecular Formula
C41H68O34
SMILES
C1C2C(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)O)O
InChI
InChI=1S/C41H68O34/c42-1-8-29-17(50)24(57)37(64-8)72-31-10(3-44)66-39(26(59)19(31)52)74-33-12(5-46)68-41(28(61)21(33)54)75-34-13(6-47)67-40(27(60)20(34)53)73-32-11(4-45)65-38(25(58)18(32)51)71-30-9(2-43)63-36(23(56)16(30)49)69-14-7-62-35(70-29)22(55)15(14)48/h8-61H,1-7H2
InChIKey
OXGGRRXXUZZYRI-UHFFFAOYSA-N
Compound name
5,10,15,20,25,30-hexakis(hydroxymethyl)-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1104.3593 Da
Monoisotopic Mass

-14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.3666 299.4
[M+Na]+ 1127.3485 317.6
[M-H]- 1103.3520 303.9
[M+NH4]+ 1122.3931 306.2
[M+K]+ 1143.3225 304.8
[M+H-H2O]+ 1087.3566 305.3
[M+HCOO]- 1149.3575 306.7
[M+CH3COO]- 1163.3732 307.2
[M+Na-2H]- 1125.3340 308.6
[M]+ 1104.3588 309.3
[M]- 1104.3598 309.3
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

No patent data available for this compound.