CID 21773680

(1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z)-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1s)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

Structural Information

Molecular Formula
C40H56O2
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/CC[C@H]2C(=CC=CC2(C)C)C)\CO)/C)/C
InChI
InChI=1S/C40H56O2/c1-30(17-12-18-32(3)22-24-38-34(5)27-36(42)28-40(38,8)9)15-10-11-16-31(2)19-13-21-35(29-41)23-25-37-33(4)20-14-26-39(37,6)7/h10-22,24,26,36-37,41-42H,23,25,27-29H2,1-9H3/b11-10+,17-12+,19-13+,24-22+,30-15+,31-16+,32-18+,35-21-/t36-,37+/m1/s1
InChIKey
KVKOPGJGOPHXFQ-CKTNFUTISA-N
Compound name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.42804 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 243.4
[M+Na]+ 591.41726 243.3
[M-H]- 567.42076 243.8
[M+NH4]+ 586.46186 250.6
[M+K]+ 607.39120 232.6
[M+H-H2O]+ 551.42530 237.1
[M+HCOO]- 613.42624 249.8
[M+CH3COO]- 627.44189 256.5
[M+Na-2H]- 589.40271 229.9
[M]+ 568.42749 240.7
[M]- 568.42859 240.7
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.