71837-87-1 (C27H42O6)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OC(=O)C)C

InChI

InChI=1S/C27H42O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17-22,25,29H,6-14H2,1-5H3/t15-,17+,18-,19-,20+,21+,22-,25+,26+,27-/m1/s1

InChIKey

MWUBEKFSCVGPKW-OYYDADKJSA-N

Compound name

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

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]+	463.305406	213.1
[M+Na]+	485.287348	214.6
[M-H]-	461.290854	214.4
[M+NH4]+	480.331953	229.2
[M+K]+	501.261288	211.2
[M+H-H2O]+	445.295390	208.2
[M+HCOO]-	507.296331	216.0
[M+CH3COO]-	521.311981	236.9
[M+Na-2H]-	483.272796	206.5
[M]+	462.29758142	210.3
[M]-	462.29867858	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.305406

213.1

[M+Na]+

485.287348

214.6

[M-H]-

461.290854

214.4

[M+NH4]+

480.331953

229.2

[M+K]+

501.261288

211.2

[M+H-H2O]+

445.295390

208.2

[M+HCOO]-

507.296331

216.0

[M+CH3COO]-

521.311981

236.9

[M+Na-2H]-

483.272796

206.5

[M]+

462.29758142

210.3

[M]-

462.29867858

210.3

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

71837-87-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe