PubChemLite - Sigmosceptrellin b (C23H38O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(C([C@H]1CCC3(CCC(OO3)[C@@H](C)C(=O)O)C)CCCC2=C)C

InChI

InChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,17-,18+,19?,20?,22?,23+/m1/s1

InChIKey

VRMMLZKUQZCNHU-HMVYJHHDSA-N

Compound name

(2R)-2-[6-[2-[(1S,2R,4aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid

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]+	379.28428	194.7
[M+Na]+	401.26622	196.0
[M-H]-	377.26972	199.4
[M+NH4]+	396.31082	207.8
[M+K]+	417.24016	195.1
[M+H-H2O]+	361.27426	188.2
[M+HCOO]-	423.27520	199.7
[M+CH3COO]-	437.29085	220.3
[M+Na-2H]-	399.25167	192.0
[M]+	378.27645	189.1
[M]-	378.27755	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.28428

194.7

[M+Na]+

401.26622

196.0

[M-H]-

377.26972

199.4

[M+NH4]+

396.31082

207.8

[M+K]+

417.24016

195.1

[M+H-H2O]+

361.27426

188.2

[M+HCOO]-

423.27520

199.7

[M+CH3COO]-

437.29085

220.3

[M+Na-2H]-

399.25167

192.0

[M]+

378.27645

189.1

[M]-

378.27755

189.1

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

Sigmosceptrellin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe