PubChemLite - 3-(allyloxy)urs-12-en-28-oic acid (C33H52O3)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OCC=C)C)C)C2C1C)C)C(=O)O

InChI

InChI=1S/C33H52O3/c1-9-20-36-26-14-15-30(6)24(29(26,4)5)13-16-32(8)25(30)11-10-23-27-22(3)21(2)12-17-33(27,28(34)35)19-18-31(23,32)7/h9-10,21-22,24-27H,1,11-20H2,2-8H3,(H,34,35)

InChIKey

QHRJGWIPFKIWOB-UHFFFAOYSA-N

Compound name

1,2,6a,6b,9,9,12a-heptamethyl-10-prop-2-enoxy-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]+	497.39891	222.3
[M+Na]+	519.38085	225.9
[M-H]-	495.38435	223.6
[M+NH4]+	514.42545	241.8
[M+K]+	535.35479	219.4
[M+H-H2O]+	479.38889	212.1
[M+HCOO]-	541.38983	220.1
[M+CH3COO]-	555.40548	246.7
[M+Na-2H]-	517.36630	219.3
[M]+	496.39108	215.6
[M]-	496.39218	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.39891

222.3

[M+Na]+

519.38085

225.9

[M-H]-

495.38435

223.6

[M+NH4]+

514.42545

241.8

[M+K]+

535.35479

219.4

[M+H-H2O]+

479.38889

212.1

[M+HCOO]-

541.38983

220.1

[M+CH3COO]-

555.40548

246.7

[M+Na-2H]-

517.36630

219.3

[M]+

496.39108

215.6

[M]-

496.39218

215.6

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

3-(allyloxy)urs-12-en-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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