PubChemLite - Fasciculic acid d (C38H63NO11)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3=C(C2(CC(C1OC(=O)CC(C)(CC(=O)NCC(=O)O)O)O)C)CC(C4(C3(CCC4C(CCC(C(C)(C)O)O)CO)C)C)O)C

InChI

InChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)

InChIKey

IOMBMOCSWVAYQU-UHFFFAOYSA-N

Compound name

2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid

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]+	710.44738	244.3
[M+Na]+	732.42932	248.6
[M-H]-	708.43282	244.6
[M+NH4]+	727.47392	246.2
[M+K]+	748.40326	239.4
[M+H-H2O]+	692.43736	228.2
[M+HCOO]-	754.43830	247.9
[M+CH3COO]-	768.45395	276.2
[M+Na-2H]-	730.41477	266.6
[M]+	709.43955	256.1
[M]-	709.44065	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

710.44738

244.3

[M+Na]+

732.42932

248.6

[M-H]-

708.43282

244.6

[M+NH4]+

727.47392

246.2

[M+K]+

748.40326

239.4

[M+H-H2O]+

692.43736

228.2

[M+HCOO]-

754.43830

247.9

[M+CH3COO]-

768.45395

276.2

[M+Na-2H]-

730.41477

266.6

[M]+

709.43955

256.1

[M]-

709.44065

256.1

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

Fasciculic acid d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe