(1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2s,3r)-3-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)[C@@H](CC=C(C)C)O

InChI

InChI=1S/C30H50O2/c1-19(2)8-9-22(31)20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30-/m0/s1

InChIKey

WLHWYLMSJHRAJB-SRFRYMCVSA-N

Compound name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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]+	443.388346	209.0
[M+Na]+	465.370288	212.4
[M-H]-	441.373794	211.5
[M+NH4]+	460.414893	226.2
[M+K]+	481.344228	208.6
[M+H-H2O]+	425.378330	205.4
[M+HCOO]-	487.379271	207.4
[M+CH3COO]-	501.394921	233.8
[M+Na-2H]-	463.355736	204.6
[M]+	442.38052142	206.4
[M]-	442.38161858	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

209.0

[M+Na]+

465.370288

212.4

[M-H]-

441.373794

211.5

[M+NH4]+

460.414893

226.2

[M+K]+

481.344228

208.6

[M+H-H2O]+

425.378330

205.4

[M+HCOO]-

487.379271

207.4

[M+CH3COO]-

501.394921

233.8

[M+Na-2H]-

463.355736

204.6

[M]+

442.38052142

206.4

[M]-

442.38161858

206.4

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

(1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2s,3r)-3-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe