PubChemLite - Cheirotoxol (C35H54O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3

InChIKey

PHMHHZLBZSMXTG-UHFFFAOYSA-N

Compound name

3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-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]+	715.35353	255.2
[M+Na]+	737.33547	252.9
[M+NH4]+	732.38007	253.4
[M+K]+	753.30941	259.9
[M-H]-	713.33897	246.9
[M+Na-2H]-	735.32092	264.9
[M]+	714.34570	251.8
[M]-	714.34680	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.35353

255.2

[M+Na]+

737.33547

252.9

[M+NH4]+

732.38007

253.4

[M+K]+

753.30941

259.9

[M-H]-

713.33897

246.9

[M+Na-2H]-

735.32092

264.9

[M]+

714.34570

251.8

[M]-

714.34680

251.8

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

Cheirotoxol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe