PubChemLite - 28535-81-1 (C29H44O7)

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)OC(=O)C)C)OC(=O)C)C

InChI

InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1

InChIKey

GVIZCQOBODPSLY-ZNYVGMLLSA-N

Compound name

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-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]+	505.31600	220.8
[M+Na]+	527.29794	221.5
[M-H]-	503.30144	223.0
[M+NH4]+	522.34254	235.6
[M+K]+	543.27188	219.5
[M+H-H2O]+	487.30598	215.9
[M+HCOO]-	549.30692	223.8
[M+CH3COO]-	563.32257	246.5
[M+Na-2H]-	525.28339	213.3
[M]+	504.30817	220.5
[M]-	504.30927	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.31600

220.8

[M+Na]+

527.29794

221.5

[M-H]-

503.30144

223.0

[M+NH4]+

522.34254

235.6

[M+K]+

543.27188

219.5

[M+H-H2O]+

487.30598

215.9

[M+HCOO]-

549.30692

223.8

[M+CH3COO]-

563.32257

246.5

[M+Na-2H]-

525.28339

213.3

[M]+

504.30817

220.5

[M]-

504.30927

220.5

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

28535-81-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe