PubChemLite - Lup-20(29)-en-28-oic acid, 2,3,6-trihydroxy-, (2a,3b,6a)- (C30H48O5)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(C[C@H]([C@@H](C(C5[C@H](C[C@]4([C@@]3(CC2)C)C)O)(C)C)O)O)C)C(=O)O

InChI

InChI=1S/C30H48O5/c1-16(2)17-10-11-30(25(34)35)13-12-28(6)18(22(17)30)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h17-24,31-33H,1,8-15H2,2-7H3,(H,34,35)/t17-,18?,19-,20+,21?,22?,23?,24-,27+,28+,29+,30-/m0/s1

InChIKey

HWFGKGTUJQBDEU-JWVDHMLPSA-N

Compound name

(1R,3aS,5aR,5bR,7S,9R,10R,11aR)-7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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]+	489.35748	219.5
[M+Na]+	511.33942	223.8
[M-H]-	487.34292	217.9
[M+NH4]+	506.38402	239.6
[M+K]+	527.31336	217.2
[M+H-H2O]+	471.34746	215.5
[M+HCOO]-	533.34840	213.9
[M+CH3COO]-	547.36405	239.0
[M+Na-2H]-	509.32487	214.9
[M]+	488.34965	211.5
[M]-	488.35075	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

219.5

[M+Na]+

511.33942

223.8

[M-H]-

487.34292

217.9

[M+NH4]+

506.38402

239.6

[M+K]+

527.31336

217.2

[M+H-H2O]+

471.34746

215.5

[M+HCOO]-

533.34840

213.9

[M+CH3COO]-

547.36405

239.0

[M+Na-2H]-

509.32487

214.9

[M]+

488.34965

211.5

[M]-

488.35075

211.5

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

Lup-20(29)-en-28-oic acid, 2,3,6-trihydroxy-, (2a,3b,6a)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe