CID 5282319

C25-allenic-apo-aldehyde

Structural Information

Molecular Formula
C25H34O3
SMILES
C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O
InChI
InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1
InChIKey
MFDUGTOOXGORRX-ZROAIIAPSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6
Patents

382.2508 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.25808 192.1
[M+Na]+ 405.24002 195.7
[M-H]- 381.24352 191.2
[M+NH4]+ 400.28462 207.0
[M+K]+ 421.21396 188.1
[M+H-H2O]+ 365.24806 188.7
[M+HCOO]- 427.24900 203.3
[M+CH3COO]- 441.26465 215.9
[M+Na-2H]- 403.22547 186.1
[M]+ 382.25025 188.2
[M]- 382.25135 188.2
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

patents stripe