Ns00053431 (C26H32O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]\1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2(/C1=C(/COC(=O)C)\OC(=O)C)C)C

InChI

InChI=1S/C26H32O5/c1-15-12-22-20-7-6-18-13-19(29)8-10-25(18,4)21(20)9-11-26(22,5)24(15)23(31-17(3)28)14-30-16(2)27/h8-10,13,15,20,22H,6-7,11-12,14H2,1-5H3/b24-23-/t15-,20-,22+,25+,26+/m1/s1

InChIKey

SVJQVOVYCQLQQV-SUXGMLIISA-N

Compound name

[(2Z)-2-acetyloxy-2-[(8S,10S,13S,14S,16R)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate

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]+	425.232256	203.0
[M+Na]+	447.214198	208.0
[M-H]-	423.217704	207.3
[M+NH4]+	442.258803	221.5
[M+K]+	463.188138	203.7
[M+H-H2O]+	407.222240	196.9
[M+HCOO]-	469.223181	212.5
[M+CH3COO]-	483.238831	229.9
[M+Na-2H]-	445.199646	199.9
[M]+	424.22443142	203.2
[M]-	424.22552858	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.232256

203.0

[M+Na]+

447.214198

208.0

[M-H]-

423.217704

207.3

[M+NH4]+

442.258803

221.5

[M+K]+

463.188138

203.7

[M+H-H2O]+

407.222240

196.9

[M+HCOO]-

469.223181

212.5

[M+CH3COO]-

483.238831

229.9

[M+Na-2H]-

445.199646

199.9

[M]+

424.22443142

203.2

[M]-

424.22552858

203.2

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

Ns00053431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe