CID 6419725

Alpha-carotene

Structural Information

Molecular Formula
C40H56
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C
InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
InChIKey
ANVAOWXLWRTKGA-NTXLUARGSA-N
Compound name
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

467
References

8747
Patents

536.4382 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.44548 235.0
[M+Na]+ 559.42742 234.5
[M-H]- 535.43092 237.6
[M+NH4]+ 554.47202 244.8
[M+K]+ 575.40136 223.3
[M+H-H2O]+ 519.43546 228.1
[M+HCOO]- 581.43640 242.8
[M+CH3COO]- 595.45205 254.8
[M+Na-2H]- 557.41287 221.8
[M]+ 536.43765 230.4
[M]- 536.43875 230.4
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.