PubChemLite - (1s,2r,4as,6ar,6br,7r,10s,12as,14bs)-7,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3([C@@H](CC5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O

InChI

InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,22+,23-,24+,27-,28-,29+,30+/m1/s1

InChIKey

DZLAZTJTKXGAGR-SACTXEEHSA-N

Compound name

(1S,2R,4aS,6aR,6bR,7R,10S,12aS,14bS)-7,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-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]+	473.36254	216.0
[M+Na]+	495.34448	220.8
[M-H]-	471.34798	215.8
[M+NH4]+	490.38908	235.7
[M+K]+	511.31842	215.0
[M+H-H2O]+	455.35252	208.0
[M+HCOO]-	517.35346	211.8
[M+CH3COO]-	531.36911	220.1
[M+Na-2H]-	493.32993	214.1
[M]+	472.35471	208.3
[M]-	472.35581	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

216.0

[M+Na]+

495.34448

220.8

[M-H]-

471.34798

215.8

[M+NH4]+

490.38908

235.7

[M+K]+

511.31842

215.0

[M+H-H2O]+

455.35252

208.0

[M+HCOO]-

517.35346

211.8

[M+CH3COO]-

531.36911

220.1

[M+Na-2H]-

493.32993

214.1

[M]+

472.35471

208.3

[M]-

472.35581

208.3

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

(1s,2r,4as,6ar,6br,7r,10s,12as,14bs)-7,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe