PubChemLite - (2e,6e,10e)-13-[(2r,4ar,8as)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\CCC1[C@]2(CCC(=O)C([C@@H]2CC[C@@]1(C)O)(C)C)C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O

InChI

InChI=1S/C30H48O4/c1-21(13-9-15-23(3)27(32)33)11-8-12-22(2)14-10-16-25-29(6)19-18-26(31)28(4,5)24(29)17-20-30(25,7)34/h11,14-15,24-25,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/b21-11+,22-14+,23-15+/t24-,25?,29-,30+/m0/s1

InChIKey

RLNHWDNOTXLOJQ-IQOMNXLNSA-N

Compound name

(2E,6E,10E)-13-[(2R,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic 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	215.6
[M+Na]+	495.34448	216.7
[M-H]-	471.34798	214.1
[M+NH4]+	490.38908	229.4
[M+K]+	511.31842	211.5
[M+H-H2O]+	455.35252	212.3
[M+HCOO]-	517.35346	220.2
[M+CH3COO]-	531.36911	237.9
[M+Na-2H]-	493.32993	208.3
[M]+	472.35471	213.5
[M]-	472.35581	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

215.6

[M+Na]+

495.34448

216.7

[M-H]-

471.34798

214.1

[M+NH4]+

490.38908

229.4

[M+K]+

511.31842

211.5

[M+H-H2O]+

455.35252

212.3

[M+HCOO]-

517.35346

220.2

[M+CH3COO]-

531.36911

237.9

[M+Na-2H]-

493.32993

208.3

[M]+

472.35471

213.5

[M]-

472.35581

213.5

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

(2e,6e,10e)-13-[(2r,4ar,8as)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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