PubChemLite - Refchem:910359 (C30H48O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)OC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C(=O)OC)C

InChI

InChI=1S/C30H48O5/c1-19(8-7-15-28(3,4)35-20(2)31)24-11-12-25-23-10-9-21-18-22(32)13-17-30(21,27(33)34-6)26(23)14-16-29(24,25)5/h9,19,22-26,32H,7-8,10-18H2,1-6H3/t19-,22+,23+,24-,25+,26+,29-,30-/m1/s1

InChIKey

AMEZHYRXDPLSII-ZUSMDPLKSA-N

Compound name

methyl (3S,8S,9S,10S,13R,14S,17R)-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate

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]+	489.35748	225.4
[M+Na]+	511.33942	225.0
[M-H]-	487.34292	226.1
[M+NH4]+	506.38402	240.2
[M+K]+	527.31336	221.4
[M+H-H2O]+	471.34746	220.0
[M+HCOO]-	533.34840	226.9
[M+CH3COO]-	547.36405	241.1
[M+Na-2H]-	509.32487	220.2
[M]+	488.34965	222.9
[M]-	488.35075	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

225.4

[M+Na]+

511.33942

225.0

[M-H]-

487.34292

226.1

[M+NH4]+

506.38402

240.2

[M+K]+

527.31336

221.4

[M+H-H2O]+

471.34746

220.0

[M+HCOO]-

533.34840

226.9

[M+CH3COO]-

547.36405

241.1

[M+Na-2H]-

509.32487

220.2

[M]+

488.34965

222.9

[M]-

488.35075

222.9

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

Refchem:910359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe