PubChemLite - Norselic acid c (C28H40O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H40O3/c1-17(2)18(3)6-7-19(4)23-10-11-25-22-9-8-20-16-21(29)12-14-27(20,5)24(22)13-15-28(23,25)26(30)31/h12,14,16-17,19,22-25H,3,6-11,13,15H2,1-2,4-5H3,(H,30,31)/t19-,22-,23-,24+,25+,27+,28+/m1/s1

InChIKey

JHPMFVKZPIBTMK-PBWAOFFKSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic 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]+	425.30504	209.4
[M+Na]+	447.28698	210.8
[M-H]-	423.29048	210.9
[M+NH4]+	442.33158	226.7
[M+K]+	463.26092	205.0
[M+H-H2O]+	407.29502	203.5
[M+HCOO]-	469.29596	213.5
[M+CH3COO]-	483.31161	231.8
[M+Na-2H]-	445.27243	202.5
[M]+	424.29721	203.8
[M]-	424.29831	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.30504

209.4

[M+Na]+

447.28698

210.8

[M-H]-

423.29048

210.9

[M+NH4]+

442.33158

226.7

[M+K]+

463.26092

205.0

[M+H-H2O]+

407.29502

203.5

[M+HCOO]-

469.29596

213.5

[M+CH3COO]-

483.31161

231.8

[M+Na-2H]-

445.27243

202.5

[M]+

424.29721

203.8

[M]-

424.29831

203.8

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

Norselic acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe