CID 172866199

Vegetable carbon

Structural Information

Molecular Formula
C72H26O7S
SMILES
C1CSC2C3C1CC4=CC5=C6C7=C(C=C8C9=C7C1=C7C%10C%11C%12=C1C6=C4C3C%12=C1C2=CC2=C3C1=C%11C1=C4C%10=C6C%10=C7C9=C(C=C%10C(=O)C7=CC(=C9C=C%10C=C%11C=CC%12=C%13C%11=C(C%10=C4C9=C76)C1=C3C%13=C(O2)C=C%12)C(=O)O)C(=O)C8=O)OC5
InChI
InChI=1S/C72H26O7S/c73-68-24-11-23(72(76)77)22-10-20-7-17-2-1-16-3-4-29-44-32(16)33(17)47-35(20)50-38(22)39(24)51-42-25(68)12-26-40-41-27(70(75)69(26)74)13-30-45-36-21(15-78-30)9-19-8-18-5-6-80-71-28-14-31(79-29)46-54-43(28)55-49(37(18)71)34(19)48(36)58-62(53(41)45)61(52(40)42)66-60(51)59(50)65(57(47)56(44)46)63(54)67(66)64(55)58/h1-4,7,9-14,18,37,49,66-67,71H,5-6,8,15H2,(H,76,77)
InChIKey
ZBGANAZYHMVKTA-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1034.1399 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.1472 303.4
[M+Na]+ 1057.1291 309.3
[M-H]- 1033.1326 305.7
[M+NH4]+ 1052.1737 306.8
[M+K]+ 1073.1031 307.4
[M+H-H2O]+ 1017.1372 307.9
[M+HCOO]- 1079.1381 307.0
[M+CH3COO]- 1093.1538 307.5
[M+Na-2H]- 1055.1146 307.5
[M]+ 1034.1394 316.6
[M]- 1034.1404 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.