CID 363106

Nsc627676

Structural Information

Molecular Formula
C36H54O10
SMILES
CC(C)(C)OC(=O)C1=C(C(C2C1C(C(=C2C(=O)OC(C)(C)C)OC)(CC=C)C(=O)OC(C)(C)C)(CC=C)C(=O)OC(C)(C)C)OC
InChI
InChI=1S/C36H54O10/c1-17-19-35(29(39)45-33(9,10)11)23-21(27(37)43-31(3,4)5)26(42-16)36(20-18-2,30(40)46-34(12,13)14)24(23)22(25(35)41-15)28(38)44-32(6,7)8/h17-18,23-24H,1-2,19-20H2,3-16H3
InChIKey
UKCKGXZSOBPMRS-UHFFFAOYSA-N
Compound name
tetratert-butyl 2,5-dimethoxy-1,4-bis(prop-2-enyl)-3a,6a-dihydropentalene-1,3,4,6-tetracarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.3717 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.37898 244.0
[M+Na]+ 669.36092 254.8
[M-H]- 645.36442 254.6
[M+NH4]+ 664.40552 264.0
[M+K]+ 685.33486 256.0
[M+H-H2O]+ 629.36896 242.1
[M+HCOO]- 691.36990 259.0
[M+CH3COO]- 705.38555 268.6
[M+Na-2H]- 667.34637 233.2
[M]+ 646.37115 254.0
[M]- 646.37225 254.0
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.