PubChemLite - Lmpr04000004 (C35H62O4)

Structural Information

Molecular Formula

SMILES

CC(CC[C@H]([C@H]([C@H](CO)O)O)O)C1CC[C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C

InChI

InChI=1S/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-39H,8-21H2,1-7H3/t22?,23?,24?,25-,26+,27?,28?,29?,30-,32+,33+,34-,35-/m1/s1

InChIKey

JMKBTQYGOKJMBJ-CFWIQLKESA-N

Compound name

(2S,3R,4R)-7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

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]+	547.47208	241.9
[M+Na]+	569.45402	240.4
[M-H]-	545.45752	237.9
[M+NH4]+	564.49862	258.7
[M+K]+	585.42796	234.5
[M+H-H2O]+	529.46206	236.6
[M+HCOO]-	591.46300	232.1
[M+CH3COO]-	605.47865	249.2
[M+Na-2H]-	567.43947	233.2
[M]+	546.46425	232.4
[M]-	546.46535	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.47208

241.9

[M+Na]+

569.45402

240.4

[M-H]-

545.45752

237.9

[M+NH4]+

564.49862

258.7

[M+K]+

585.42796

234.5

[M+H-H2O]+

529.46206

236.6

[M+HCOO]-

591.46300

232.1

[M+CH3COO]-

605.47865

249.2

[M+Na-2H]-

567.43947

233.2

[M]+

546.46425

232.4

[M]-

546.46535

232.4

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

Lmpr04000004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe