CID 171121169

Ss-apo-2'-carotenol

Structural Information

Molecular Formula
C37H50O
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=C(\C)/C=C/CO)/C)/C
InChI
InChI=1S/C37H50O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,38H,14,25,28-29H2,1-8H3/b10-9+,18-11+,19-13+,21-12+,24-15+,27-26+,30-16+,31-17+,32-20+,33-22+,34-23+
InChIKey
OXQNPJQNWNPIKL-NXQDGPRDSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohexen-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.38617 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.39345 232.8
[M+Na]+ 533.37539 231.8
[M-H]- 509.37889 231.0
[M+NH4]+ 528.41999 229.4
[M+K]+ 549.34933 219.7
[M+H-H2O]+ 493.38343 226.6
[M+HCOO]- 555.38437 241.3
[M+CH3COO]- 569.40002 245.1
[M+Na-2H]- 531.36084 219.0
[M]+ 510.38562 229.1
[M]- 510.38672 229.1
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.