PubChemLite - Sanchinoside b1 (C36H62O9)

Structural Information

Molecular Formula

SMILES

C/C(=C\CCC(C)(C)O)/C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C

InChI

InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+

InChIKey

SLPPUMWTJMNBCW-VXLYETTFSA-N

Compound name

2-[[3,12-dihydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	639.44668	241.4
[M+Na]+	661.42862	241.5
[M+NH4]+	656.47322	248.1
[M+K]+	677.40256	235.8
[M-H]-	637.43212	239.4
[M+Na-2H]-	659.41407	237.4
[M]+	638.43885	240.7
[M]-	638.43995	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.44668

241.4

[M+Na]+

661.42862

241.5

[M+NH4]+

656.47322

248.1

[M+K]+

677.40256

235.8

[M-H]-

637.43212

239.4

[M+Na-2H]-

659.41407

237.4

[M]+

638.43885

240.7

[M]-

638.43995

240.7

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

Sanchinoside b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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