PubChemLite - Schembl13735670 (C27H40O)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(=C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C

InChI

InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,17,22-25H,3,6,8-16H2,1-2,4-5H3/t22-,23+,24-,25-,26-,27+/m0/s1

InChIKey

JCMUAVNMHGMASN-HBEKHWMPSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(6-methylhepta-1,5-dien-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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]+	381.31520	201.0
[M+Na]+	403.29714	203.3
[M-H]-	379.30064	203.8
[M+NH4]+	398.34174	221.2
[M+K]+	419.27108	195.8
[M+H-H2O]+	363.30518	194.0
[M+HCOO]-	425.30612	207.4
[M+CH3COO]-	439.32177	224.9
[M+Na-2H]-	401.28259	195.3
[M]+	380.30737	193.3
[M]-	380.30847	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.31520

201.0

[M+Na]+

403.29714

203.3

[M-H]-

379.30064

203.8

[M+NH4]+

398.34174

221.2

[M+K]+

419.27108

195.8

[M+H-H2O]+

363.30518

194.0

[M+HCOO]-

425.30612

207.4

[M+CH3COO]-

439.32177

224.9

[M+Na-2H]-

401.28259

195.3

[M]+

380.30737

193.3

[M]-

380.30847

193.3

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

Schembl13735670

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe