PubChemLite - (1r,3ar,5ar,5br,11as)-1-isopropenyl-3a,5a,5b,8,8,9,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene (C31H52)

Structural Information

Molecular Formula

SMILES

CC1CC[C@@]2(C3CCC4C5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C)C(=C)C)C

InChI

InChI=1S/C31H52/c1-20(2)22-13-15-28(6)18-19-30(8)23(26(22)28)10-11-25-29(7)16-12-21(3)27(4,5)24(29)14-17-31(25,30)9/h21-26H,1,10-19H2,2-9H3/t21?,22-,23?,24?,25?,26?,28+,29-,30+,31+/m0/s1

InChIKey

GEFOKMQFONNESX-NFRDYTJGSA-N

Compound name

(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene

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]+	425.41418	209.0
[M+Na]+	447.39612	213.3
[M-H]-	423.39962	212.2
[M+NH4]+	442.44072	234.1
[M+K]+	463.37006	204.7
[M+H-H2O]+	407.40416	199.7
[M+HCOO]-	469.40510	209.4
[M+CH3COO]-	483.42075	214.6
[M+Na-2H]-	445.38157	203.5
[M]+	424.40635	199.6
[M]-	424.40745	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.41418

209.0

[M+Na]+

447.39612

213.3

[M-H]-

423.39962

212.2

[M+NH4]+

442.44072

234.1

[M+K]+

463.37006

204.7

[M+H-H2O]+

407.40416

199.7

[M+HCOO]-

469.40510

209.4

[M+CH3COO]-

483.42075

214.6

[M+Na-2H]-

445.38157

203.5

[M]+

424.40635

199.6

[M]-

424.40745

199.6

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

(1r,3ar,5ar,5br,11as)-1-isopropenyl-3a,5a,5b,8,8,9,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe