PubChemLite - (1s,3r,6s,8s,11s,12s,15r,16r)-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (C29H48O)

Structural Information

Molecular Formula

SMILES

CC1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC=C(C)C)C

InChI

InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21?,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1

InChIKey

XZEUYTKSAYNYPK-TUHQVYAESA-N

Compound name

(1S,3R,6S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[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]+	413.37778	204.7
[M+Na]+	435.35972	208.2
[M-H]-	411.36322	208.5
[M+NH4]+	430.40432	222.0
[M+K]+	451.33366	203.2
[M+H-H2O]+	395.36776	199.2
[M+HCOO]-	457.36870	206.0
[M+CH3COO]-	471.38435	210.2
[M+Na-2H]-	433.34517	200.1
[M]+	412.36995	201.4
[M]-	412.37105	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

204.7

[M+Na]+

435.35972

208.2

[M-H]-

411.36322

208.5

[M+NH4]+

430.40432

222.0

[M+K]+

451.33366

203.2

[M+H-H2O]+

395.36776

199.2

[M+HCOO]-

457.36870

206.0

[M+CH3COO]-

471.38435

210.2

[M+Na-2H]-

433.34517

200.1

[M]+

412.36995

201.4

[M]-

412.37105

201.4

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

(1s,3r,6s,8s,11s,12s,15r,16r)-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[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