PubChemLite - Rel-carinatin c (C30H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)O)C(=C)C(=O)O5)C)C

InChI

InChI=1S/C30H42O5/c1-17(2)13-20(31)14-18(3)21-7-9-28(6)23-15-22-25(19(4)26(34)35-22)30(10-8-24(32)33)16-29(23,30)12-11-27(21,28)5/h13,18,21-23,25H,4,7-12,14-16H2,1-3,5-6H3,(H,32,33)/t18-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1

InChIKey

ZDQKEBHQSZETLM-VVYDSIJPSA-N

Compound name

3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-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]+	483.31050	213.5
[M+Na]+	505.29244	218.4
[M-H]-	481.29594	217.6
[M+NH4]+	500.33704	228.4
[M+K]+	521.26638	214.2
[M+H-H2O]+	465.30048	212.8
[M+HCOO]-	527.30142	213.9
[M+CH3COO]-	541.31707	241.5
[M+Na-2H]-	503.27789	208.2
[M]+	482.30267	216.2
[M]-	482.30377	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.31050

213.5

[M+Na]+

505.29244

218.4

[M-H]-

481.29594

217.6

[M+NH4]+

500.33704

228.4

[M+K]+

521.26638

214.2

[M+H-H2O]+

465.30048

212.8

[M+HCOO]-

527.30142

213.9

[M+CH3COO]-

541.31707

241.5

[M+Na-2H]-

503.27789

208.2

[M]+

482.30267

216.2

[M]-

482.30377

216.2

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

Rel-carinatin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe