PubChemLite - Formyl hopane (C35H60O4)

Structural Information

Molecular Formula

SMILES

CC(CCC([C@H]([C@H](C=O)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/C35H60O4/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/h21-30,37-39H,8-20H2,1-7H3/t22?,23?,24?,25?,26-,27?,28?,29?,30+,32-,33-,34+,35+/m0/s1

InChIKey

UFPXRKFWJPZBAN-MLSRFAMJSA-N

Compound name

(2R,3R)-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]-2,3,4-trihydroxyoctanal

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]+	545.45644	239.9
[M+Na]+	567.43838	239.0
[M-H]-	543.44188	237.2
[M+NH4]+	562.48298	257.3
[M+K]+	583.41232	233.0
[M+H-H2O]+	527.44642	234.1
[M+HCOO]-	589.44736	231.7
[M+CH3COO]-	603.46301	250.5
[M+Na-2H]-	565.42383	231.5
[M]+	544.44861	231.2
[M]-	544.44971	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.45644

239.9

[M+Na]+

567.43838

239.0

[M-H]-

543.44188

237.2

[M+NH4]+

562.48298

257.3

[M+K]+

583.41232

233.0

[M+H-H2O]+

527.44642

234.1

[M+HCOO]-

589.44736

231.7

[M+CH3COO]-

603.46301

250.5

[M+Na-2H]-

565.42383

231.5

[M]+

544.44861

231.2

[M]-

544.44971

231.2

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

Formyl hopane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe