PubChemLite - Cacospongionolide b (C25H36O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]2([C@H]([C@]1(C)CCC3=CCC(OC3)C4=CC(=O)OC4O)CCCC2=C)C

InChI

InChI=1S/C25H36O4/c1-16-6-5-7-21-24(16,3)12-10-17(2)25(21,4)13-11-18-8-9-20(28-15-18)19-14-22(26)29-23(19)27/h8,14,17,20-21,23,27H,1,5-7,9-13,15H2,2-4H3/t17-,20?,21-,23?,24-,25-/m1/s1

InChIKey

CVAZWHZRZNYCOV-ILKJNQADSA-N

Compound name

3-[5-[2-[(1R,2R,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-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]+	401.26863	198.7
[M+Na]+	423.25057	208.5
[M+NH4]+	418.29517	208.6
[M+K]+	439.22451	200.1
[M-H]-	399.25407	205.7
[M+Na-2H]-	421.23602	202.3
[M]+	400.26080	202.3
[M]-	400.26190	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

198.7

[M+Na]+

423.25057

208.5

[M+NH4]+

418.29517

208.6

[M+K]+

439.22451

200.1

[M-H]-

399.25407

205.7

[M+Na-2H]-

421.23602

202.3

[M]+

400.26080

202.3

[M]-

400.26190

202.3

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

Cacospongionolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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