PubChemLite - (25s)-delta(4)-dafachronic acid (C27H42O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

PSXQJZDFWDKBIP-KMPPVSSLSA-N

Compound name

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

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]+	415.32068	208.2
[M+Na]+	437.30262	209.1
[M-H]-	413.30612	209.4
[M+NH4]+	432.34722	226.0
[M+K]+	453.27656	203.5
[M+H-H2O]+	397.31066	202.0
[M+HCOO]-	459.31160	212.0
[M+CH3COO]-	473.32725	229.1
[M+Na-2H]-	435.28807	201.9
[M]+	414.31285	202.1
[M]-	414.31395	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

208.2

[M+Na]+

437.30262

209.1

[M-H]-

413.30612

209.4

[M+NH4]+

432.34722

226.0

[M+K]+

453.27656

203.5

[M+H-H2O]+

397.31066

202.0

[M+HCOO]-

459.31160

212.0

[M+CH3COO]-

473.32725

229.1

[M+Na-2H]-

435.28807

201.9

[M]+

414.31285

202.1

[M]-

414.31395

202.1

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

(25s)-delta(4)-dafachronic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe