PubChemLite - Schembl2023609 (C27H46O5S)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)O)C)O4)C

InChI

InChI=1S/C27H46O5S/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(31-24)16-19(32-33(28,29)30)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24H,6-16H2,1-5H3,(H,28,29,30)/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1

InChIKey

YMYRIDWOODBUET-ZEQHCUNVSA-N

Compound name

[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate

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]+	483.31388	208.7
[M+Na]+	505.29582	211.2
[M-H]-	481.29932	211.3
[M+NH4]+	500.34042	220.6
[M+K]+	521.26976	210.1
[M+H-H2O]+	465.30386	205.9
[M+HCOO]-	527.30480	204.2
[M+CH3COO]-	541.32045	237.5
[M+Na-2H]-	503.28127	209.1
[M]+	482.30605	213.2
[M]-	482.30715	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.31388

208.7

[M+Na]+

505.29582

211.2

[M-H]-

481.29932

211.3

[M+NH4]+

500.34042

220.6

[M+K]+

521.26976

210.1

[M+H-H2O]+

465.30386

205.9

[M+HCOO]-

527.30480

204.2

[M+CH3COO]-

541.32045

237.5

[M+Na-2H]-

503.28127

209.1

[M]+

482.30605

213.2

[M]-

482.30715

213.2

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

Schembl2023609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe