PubChemLite - 2-methyltetrahymanol (C31H54O)

Structural Information

Molecular Formula

SMILES

CC1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)(C)C)O)C)C

InChI

InChI=1S/C31H54O/c1-20-18-26(2,3)21-12-16-31(9)24(29(21,7)19-20)11-10-23-28(6)15-14-25(32)27(4,5)22(28)13-17-30(23,31)8/h20-25,32H,10-19H2,1-9H3/t20?,21-,22-,23+,24+,25-,28-,29-,30+,31+/m0/s1

InChIKey

IRUAZLSVSAWHSS-ZFDXCPBPSA-N

Compound name

(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,11,12a,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-ol

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]+	443.42476	209.2
[M+Na]+	465.40670	214.2
[M-H]-	441.41020	211.3
[M+NH4]+	460.45130	233.1
[M+K]+	481.38064	207.4
[M+H-H2O]+	425.41474	198.3
[M+HCOO]-	487.41568	206.9
[M+CH3COO]-	501.43133	214.2
[M+Na-2H]-	463.39215	207.3
[M]+	442.41693	200.2
[M]-	442.41803	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.42476

209.2

[M+Na]+

465.40670

214.2

[M-H]-

441.41020

211.3

[M+NH4]+

460.45130

233.1

[M+K]+

481.38064

207.4

[M+H-H2O]+

425.41474

198.3

[M+HCOO]-

487.41568

206.9

[M+CH3COO]-

501.43133

214.2

[M+Na-2H]-

463.39215

207.3

[M]+

442.41693

200.2

[M]-

442.41803

200.2

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

2-methyltetrahymanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe