PubChemLite - Crassostrea secocarotenoid (C40H56O5)

Structural Information

Molecular Formula

SMILES

CC1CC(OC1(C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CC(O2)CC3(C)O)(C)C)/C)/C)CC(=O)C

InChI

InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+

InChIKey

YCHOPPKXFCUQHM-OMSIYMKDSA-N

Compound name

(3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	617.42008	251.7
[M+Na]+	639.40202	252.3
[M-H]-	615.40552	254.1
[M+NH4]+	634.44662	265.0
[M+K]+	655.37596	245.5
[M+H-H2O]+	599.41006	253.2
[M+HCOO]-	661.41100	255.3
[M+CH3COO]-	675.42665	261.9
[M+Na-2H]-	637.38747	239.4
[M]+	616.41225	254.2
[M]-	616.41335	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.42008

251.7

[M+Na]+

639.40202

252.3

[M-H]-

615.40552

254.1

[M+NH4]+

634.44662

265.0

[M+K]+

655.37596

245.5

[M+H-H2O]+

599.41006

253.2

[M+HCOO]-

661.41100

255.3

[M+CH3COO]-

675.42665

261.9

[M+Na-2H]-

637.38747

239.4

[M]+

616.41225

254.2

[M]-

616.41335

254.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Crassostrea secocarotenoid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe