PubChemLite - 25-iodolanosterol (C30H49IO)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C(C)C)I)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H49IO/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h20-21,25-26,32H,9-18H2,1-8H3/t20-,21-,25+,26+,28-,29-,30+/m1/s1

InChIKey

HDTXJLNBUWKNNF-VKNYQHFBSA-N

Compound name

(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-iodo-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-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]+	553.29012	208.5
[M+Na]+	575.27206	204.9
[M-H]-	551.27556	203.2
[M+NH4]+	570.31666	224.7
[M+K]+	591.24600	204.1
[M+H-H2O]+	535.28010	199.6
[M+HCOO]-	597.28104	207.1
[M+CH3COO]-	611.29669	241.8
[M+Na-2H]-	573.25751	192.3
[M]+	552.28229	200.4
[M]-	552.28339	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.29012

208.5

[M+Na]+

575.27206

204.9

[M-H]-

551.27556

203.2

[M+NH4]+

570.31666

224.7

[M+K]+

591.24600

204.1

[M+H-H2O]+

535.28010

199.6

[M+HCOO]-

597.28104

207.1

[M+CH3COO]-

611.29669

241.8

[M+Na-2H]-

573.25751

192.3

[M]+

552.28229

200.4

[M]-

552.28339

200.4

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

25-iodolanosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe