PubChemLite - Schembl27925702 (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3

InChIKey

KASALCUNLBTNAA-UHFFFAOYSA-N

Compound name

4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[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]+	473.36254	220.0
[M+Na]+	495.34448	223.5
[M-H]-	471.34798	219.5
[M+NH4]+	490.38908	238.8
[M+K]+	511.31842	218.0
[M+H-H2O]+	455.35252	216.2
[M+HCOO]-	517.35346	220.7
[M+CH3COO]-	531.36911	236.0
[M+Na-2H]-	493.32993	218.2
[M]+	472.35471	217.3
[M]-	472.35581	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

220.0

[M+Na]+

495.34448

223.5

[M-H]-

471.34798

219.5

[M+NH4]+

490.38908

238.8

[M+K]+

511.31842

218.0

[M+H-H2O]+

455.35252

216.2

[M+HCOO]-

517.35346

220.7

[M+CH3COO]-

531.36911

236.0

[M+Na-2H]-

493.32993

218.2

[M]+

472.35471

217.3

[M]-

472.35581

217.3

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

Schembl27925702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe