PubChemLite - Kuguacin c (C27H42O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42O3/c1-16(14-17(2)28)18-10-11-27(7)23-21(29)15-20-19(8-9-22(30)24(20,3)4)25(23,5)12-13-26(18,27)6/h15-16,18-19,22-23,30H,8-14H2,1-7H3/t16-,18-,19-,22+,23-,25+,26-,27+/m1/s1

InChIKey

IYPOYTOMWGNYHY-QOYGTXLBSA-N

Compound name

(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-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]+	415.32068	201.5
[M+Na]+	437.30262	207.1
[M-H]-	413.30612	204.2
[M+NH4]+	432.34722	224.1
[M+K]+	453.27656	201.4
[M+H-H2O]+	397.31066	196.6
[M+HCOO]-	459.31160	206.4
[M+CH3COO]-	473.32725	230.2
[M+Na-2H]-	435.28807	198.3
[M]+	414.31285	198.1
[M]-	414.31395	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

201.5

[M+Na]+

437.30262

207.1

[M-H]-

413.30612

204.2

[M+NH4]+

432.34722

224.1

[M+K]+

453.27656

201.4

[M+H-H2O]+

397.31066

196.6

[M+HCOO]-

459.31160

206.4

[M+CH3COO]-

473.32725

230.2

[M+Na-2H]-

435.28807

198.3

[M]+

414.31285

198.1

[M]-

414.31395

198.1

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

Kuguacin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe