CID 56970405

Fulvyne c

Structural Information

Molecular Formula
C47H72O12
SMILES
C#CC(/C=C/C(CCCC(C(C#CC(C#CCCCCC(=O)CCCCC/C=C/C(CCCCCCCCCCCCC(C(C(C#CC(=O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H72O12/c1-2-37(48)31-32-41(52)28-22-30-42(53)43(54)34-33-40(51)27-20-15-14-19-26-39(50)25-18-12-9-11-17-24-38(49)23-16-10-7-5-3-4-6-8-13-21-29-44(55)47(59)45(56)35-36-46(57)58/h1,17,24,31-32,37-38,40-45,47-49,51-56,59H,3-16,18-19,21-23,25-26,28-30H2,(H,57,58)/b24-17+,32-31+
InChIKey
UZAJTRNBLWGVHN-FAPUTINHSA-N
Compound name
(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.5024 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.50968 350.9
[M+Na]+ 851.49162 350.2
[M-H]- 827.49512 350.1
[M+NH4]+ 846.53622 350.8
[M+K]+ 867.46556 351.7
[M+H-H2O]+ 811.49966 349.7
[M+HCOO]- 873.50060 345.5
[M+CH3COO]- 887.51625 258.8
[M+Na-2H]- 849.47707 347.1
[M]+ 828.50185 349.8
[M]- 828.50295 349.8
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.