PubChemLite - Janthitrem f (C39H51NO7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C=C2C(CCC3(C2(CCC4C3(C5=C(C4)C6=CC7=C(C=C6N5)C8=CC(OC(C8C7O)(C)C)(C)C)C)O)C)OC1C(C)(C)O

InChI

InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3

InChIKey

SHMYDSYGDWIPKT-UHFFFAOYSA-N

Compound name

[12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl] acetate

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]+	646.37388	244.4
[M+Na]+	668.35582	250.7
[M+NH4]+	663.40042	256.2
[M+K]+	684.32976	243.4
[M-H]-	644.35932	246.5
[M+Na-2H]-	666.34127	241.9
[M]+	645.36605	246.6
[M]-	645.36715	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.37388

244.4

[M+Na]+

668.35582

250.7

[M+NH4]+

663.40042

256.2

[M+K]+

684.32976

243.4

[M-H]-

644.35932

246.5

[M+Na-2H]-

666.34127

241.9

[M]+

645.36605

246.6

[M]-

645.36715

246.6

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

Janthitrem f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe