PubChemLite - Pneumocysterol (C32H54O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H54O/c1-10-23(21(2)3)12-11-22(4)24-15-19-32(9)26-13-14-27-29(5,6)28(33)17-18-30(27,7)25(26)16-20-31(24,32)8/h10,21-22,24,27-28,33H,11-20H2,1-9H3/b23-10-/t22-,24-,27+,28+,30-,31-,32+/m1/s1

InChIKey

XCGCVXQNARNGON-RNBJSANHSA-N

Compound name

(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-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]+	455.42476	218.9
[M+Na]+	477.40670	221.2
[M-H]-	453.41020	220.2
[M+NH4]+	472.45130	239.7
[M+K]+	493.38064	214.2
[M+H-H2O]+	437.41474	213.0
[M+HCOO]-	499.41568	220.5
[M+CH3COO]-	513.43133	239.8
[M+Na-2H]-	475.39215	211.6
[M]+	454.41693	213.4
[M]-	454.41803	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.42476

218.9

[M+Na]+

477.40670

221.2

[M-H]-

453.41020

220.2

[M+NH4]+

472.45130

239.7

[M+K]+

493.38064

214.2

[M+H-H2O]+

437.41474

213.0

[M+HCOO]-

499.41568

220.5

[M+CH3COO]-

513.43133

239.8

[M+Na-2H]-

475.39215

211.6

[M]+

454.41693

213.4

[M]-

454.41803

213.4

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

Pneumocysterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe