PubChemLite - (1r,3as,5as,5br,11ar)-3a-isocyanato-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1h-cyclopenta[a]chrysen-9-one (C30H45NO2)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CCC(=O)C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)C)N=C=O

InChI

InChI=1S/C30H45NO2/c1-19(2)20-10-15-30(31-18-32)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(33)26(3,4)22(27)11-14-29(23,28)7/h20-23,25H,1,8-17H2,2-7H3/t20-,21?,22?,23?,25?,27-,28-,29+,30-/m0/s1

InChIKey

VQWHXXYGQNAQAN-FASSHOGASA-N

Compound name

(1R,3aS,5aS,5bR,11aR)-3a-isocyanato-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

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]+	452.35231	208.0
[M+Na]+	474.33425	212.9
[M-H]-	450.33775	212.3
[M+NH4]+	469.37885	232.0
[M+K]+	490.30819	205.3
[M+H-H2O]+	434.34229	199.2
[M+HCOO]-	496.34323	212.0
[M+CH3COO]-	510.35888	242.0
[M+Na-2H]-	472.31970	205.7
[M]+	451.34448	200.6
[M]-	451.34558	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.35231

208.0

[M+Na]+

474.33425

212.9

[M-H]-

450.33775

212.3

[M+NH4]+

469.37885

232.0

[M+K]+

490.30819

205.3

[M+H-H2O]+

434.34229

199.2

[M+HCOO]-

496.34323

212.0

[M+CH3COO]-

510.35888

242.0

[M+Na-2H]-

472.31970

205.7

[M]+

451.34448

200.6

[M]-

451.34558

200.6

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

(1r,3as,5as,5br,11ar)-3a-isocyanato-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1h-cyclopenta[a]chrysen-9-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe