CID 10576858

(4z,27e,29r)-29-hydroxy-18-methylhentriaconta-4,27-dien-2,30-diynoic acid

Structural Information

Molecular Formula
C32H52O3
SMILES
CC(CCCCCCCCCCCC/C=C\C#CC(=O)O)CCCCCCCC/C=C/[C@H](C#C)O
InChI
InChI=1S/C32H52O3/c1-3-31(33)28-24-20-16-13-12-15-19-23-27-30(2)26-22-18-14-10-8-6-4-5-7-9-11-17-21-25-29-32(34)35/h1,17,21,24,28,30-31,33H,4-16,18-20,22-23,26-27H2,2H3,(H,34,35)/b21-17-,28-24+/t30?,31-/m0/s1
InChIKey
MEHQYPWPRGDEDF-NLJCWGOESA-N
Compound name
(4Z,27E,29R)-29-hydroxy-18-methylhentriaconta-4,27-dien-2,30-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.39163 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.39891 211.3
[M+Na]+ 507.38085 214.4
[M-H]- 483.38435 208.1
[M+NH4]+ 502.42545 250.4
[M+K]+ 523.35479 207.1
[M+H-H2O]+ 467.38889 196.3
[M+HCOO]- 529.38983 254.0
[M+CH3COO]- 543.40548 244.9
[M+Na-2H]- 505.36630 203.0
[M]+ 484.39108 207.0
[M]- 484.39218 207.0
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

No patent data available for this compound.