PubChemLite - Myrrhanol b (C30H50O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H50O4/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/h11,14-15,24-26,31,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/b21-11+,22-14+,23-15+/t24-,25?,26-,29-,30+/m0/s1

InChIKey

XKZRMBOWVKGAPH-OVXMQUMGSA-N

Compound name

(2E,6E,10E)-13-[(2R,4aR,6S,8aS)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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]+	475.37818	218.6
[M+Na]+	497.36012	218.9
[M-H]-	473.36362	215.6
[M+NH4]+	492.40472	231.7
[M+K]+	513.33406	213.6
[M+H-H2O]+	457.36816	215.5
[M+HCOO]-	519.36910	221.4
[M+CH3COO]-	533.38475	236.4
[M+Na-2H]-	495.34557	210.7
[M]+	474.37035	215.3
[M]-	474.37145	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.37818

218.6

[M+Na]+

497.36012

218.9

[M-H]-

473.36362

215.6

[M+NH4]+

492.40472

231.7

[M+K]+

513.33406

213.6

[M+H-H2O]+

457.36816

215.5

[M+HCOO]-

519.36910

221.4

[M+CH3COO]-

533.38475

236.4

[M+Na-2H]-

495.34557

210.7

[M]+

474.37035

215.3

[M]-

474.37145

215.3

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

Myrrhanol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe