PubChemLite - Garciosaterpene a (C32H50O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@]2(C1=CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C

InChI

InChI=1S/C32H50O4/c1-20(10-9-11-21(2)28(34)35)23-14-18-31(7)24(23)12-13-26-30(6)17-16-27(36-22(3)33)29(4,5)25(30)15-19-32(26,31)8/h11-12,20,23,25-27H,9-10,13-19H2,1-8H3,(H,34,35)/b21-11+/t20-,23-,25+,26+,27+,30+,31+,32+/m1/s1

InChIKey

YZQCQHGVDKAQIE-FXCZGFCUSA-N

Compound name

(E,6R)-6-[(3S,5R,8S,9S,10R,14R,17R)-3-acetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic 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]+	499.37818	224.6
[M+Na]+	521.36012	226.7
[M-H]-	497.36362	225.6
[M+NH4]+	516.40472	243.1
[M+K]+	537.33406	221.6
[M+H-H2O]+	481.36816	219.8
[M+HCOO]-	543.36910	226.0
[M+CH3COO]-	557.38475	244.9
[M+Na-2H]-	519.34557	217.9
[M]+	498.37035	221.8
[M]-	498.37145	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.37818

224.6

[M+Na]+

521.36012

226.7

[M-H]-

497.36362

225.6

[M+NH4]+

516.40472

243.1

[M+K]+

537.33406

221.6

[M+H-H2O]+

481.36816

219.8

[M+HCOO]-

543.36910

226.0

[M+CH3COO]-

557.38475

244.9

[M+Na-2H]-

519.34557

217.9

[M]+

498.37035

221.8

[M]-

498.37145

221.8

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

Garciosaterpene a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe