PubChemLite - 82-11-1 (C23H22O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C

InChI

InChI=1S/C23H22O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1

InChIKey

MTTUVGLGBORPBI-MOPGFXCFSA-N

Compound name

(3S,12S)-22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-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]+	411.14385	196.4
[M+Na]+	433.12579	211.7
[M+NH4]+	428.17039	205.5
[M+K]+	449.09973	203.4
[M-H]-	409.12929	203.6
[M+Na-2H]-	431.11124	197.8
[M]+	410.13602	201.0
[M]-	410.13712	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14385

196.4

[M+Na]+

433.12579

211.7

[M+NH4]+

428.17039

205.5

[M+K]+

449.09973

203.4

[M-H]-

409.12929

203.6

[M+Na-2H]-

431.11124

197.8

[M]+

410.13602

201.0

[M]-

410.13712

201.0

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

82-11-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe