PubChemLite - Rel-carinatin e (C31H46O5)

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]2CC[C@H]([C@]3(C4)CCC(=O)OC)C(=C)C(=O)O)C)C

InChI

InChI=1S/C31H46O5/c1-19(2)16-22(32)17-20(3)23-10-12-29(6)25-9-8-24(21(4)27(34)35)30(13-11-26(33)36-7)18-31(25,30)15-14-28(23,29)5/h16,20,23-25H,4,8-15,17-18H2,1-3,5-7H3,(H,34,35)/t20-,23-,24+,25+,28-,29+,30-,31+/m1/s1

InChIKey

MLKXVOOVIJPDAI-LODSACRSSA-N

Compound name

2-[(1S,4R,5R,8S,9S,12R,13R)-13-(3-methoxy-3-oxopropyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic 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]+	499.34181	219.3
[M+Na]+	521.32375	221.5
[M-H]-	497.32725	221.3
[M+NH4]+	516.36835	232.0
[M+K]+	537.29769	218.5
[M+H-H2O]+	481.33179	218.2
[M+HCOO]-	543.33273	220.3
[M+CH3COO]-	557.34838	244.0
[M+Na-2H]-	519.30920	212.9
[M]+	498.33398	221.9
[M]-	498.33508	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.34181

219.3

[M+Na]+

521.32375

221.5

[M-H]-

497.32725

221.3

[M+NH4]+

516.36835

232.0

[M+K]+

537.29769

218.5

[M+H-H2O]+

481.33179

218.2

[M+HCOO]-

543.33273

220.3

[M+CH3COO]-

557.34838

244.0

[M+Na-2H]-

519.30920

212.9

[M]+

498.33398

221.9

[M]-

498.33508

221.9

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

Rel-carinatin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe