PubChemLite - 2-methylbacteriohopane-32,33,34,35-tetrol (C36H64O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@]2(C3CCC4[C@]5(CCC(C5CC[C@]4([C@@]3(CCC2C(C1)(C)C)C)C)C(C)CC[C@H]([C@H]([C@H](CO)O)O)O)C)C

InChI

InChI=1S/C36H64O4/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-26(38)31(40)27(39)21-37/h22-31,37-40H,9-21H2,1-8H3/t22-,23?,24?,25?,26-,27+,28?,29?,30?,31-,33+,34+,35-,36-/m1/s1

InChIKey

PUIJQPKZJCMHTP-VNTKYKRPSA-N

Compound name

(2S,3R,4R)-7-[(5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-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]+	561.48775	243.9
[M+Na]+	583.46969	242.8
[M-H]-	559.47319	240.0
[M+NH4]+	578.51429	260.4
[M+K]+	599.44363	236.9
[M+H-H2O]+	543.47773	239.1
[M+HCOO]-	605.47867	233.8
[M+CH3COO]-	619.49432	253.2
[M+Na-2H]-	581.45514	234.5
[M]+	560.47992	235.1
[M]-	560.48102	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.48775

243.9

[M+Na]+

583.46969

242.8

[M-H]-

559.47319

240.0

[M+NH4]+

578.51429

260.4

[M+K]+

599.44363

236.9

[M+H-H2O]+

543.47773

239.1

[M+HCOO]-

605.47867

233.8

[M+CH3COO]-

619.49432

253.2

[M+Na-2H]-

581.45514

234.5

[M]+

560.47992

235.1

[M]-

560.48102

235.1

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

2-methylbacteriohopane-32,33,34,35-tetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe