PubChemLite - 24-northornasterol a (C26H42O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)C[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O

InChI

InChI=1S/C26H42O4/c1-15(2)22(29)14-26(5,30)23-7-6-18-17-13-21(28)20-12-16(27)8-10-24(20,3)19(17)9-11-25(18,23)4/h9,15-18,20-21,23,27-28,30H,6-8,10-14H2,1-5H3/t16-,17-,18-,20+,21-,23-,24+,25-,26-/m0/s1

InChIKey

YYSZRBSSGDXVTR-OWTHIMASSA-N

Compound name

(5S)-5-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylhexan-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]+	419.31560	207.1
[M+Na]+	441.29754	208.8
[M-H]-	417.30104	206.4
[M+NH4]+	436.34214	224.0
[M+K]+	457.27148	203.7
[M+H-H2O]+	401.30558	203.1
[M+HCOO]-	463.30652	207.7
[M+CH3COO]-	477.32217	225.6
[M+Na-2H]-	439.28299	203.3
[M]+	418.30777	200.4
[M]-	418.30887	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.31560

207.1

[M+Na]+

441.29754

208.8

[M-H]-

417.30104

206.4

[M+NH4]+

436.34214

224.0

[M+K]+

457.27148

203.7

[M+H-H2O]+

401.30558

203.1

[M+HCOO]-

463.30652

207.7

[M+CH3COO]-

477.32217

225.6

[M+Na-2H]-

439.28299

203.3

[M]+

418.30777

200.4

[M]-

418.30887

200.4

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

24-northornasterol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe