CID 171119380

Bisdehydro-ss-carotene-2-carboxylic acid

Structural Information

Molecular Formula
C41H52O2
SMILES
CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C=CC(C2(C)C)C(=O)O)C)/C)/C
InChI
InChI=1S/C41H52O2/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-40(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(39(42)43)41(37,9)10/h11-28,38H,29H2,1-10H3,(H,42,43)/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+
InChIKey
CRGALRMPYMAATA-VTSYBOBWSA-N
Compound name
4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3967 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.40398 240.4
[M+Na]+ 599.38592 241.7
[M-H]- 575.38942 242.6
[M+NH4]+ 594.43052 247.9
[M+K]+ 615.35986 230.9
[M+H-H2O]+ 559.39396 234.1
[M+HCOO]- 621.39490 248.9
[M+CH3COO]- 635.41055 259.9
[M+Na-2H]- 597.37137 227.1
[M]+ 576.39615 239.3
[M]- 576.39725 239.3
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.