PubChemLite - Carmaphycin b (C25H45N3O7S)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C

InChI

InChI=1S/C25H45N3O7S/c1-8-9-10-11-20(29)28-21(17(4)5)24(32)26-18(12-13-36(7,33)34)23(31)27-19(14-16(2)3)22(30)25(6)15-35-25/h16-19,21H,8-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,29)/t18-,19-,21-,25+/m0/s1

InChIKey

ODAZGDXFSFEAAA-SHNDDRJUSA-N

Compound name

N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

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]+	532.30513	223.5
[M+Na]+	554.28707	238.5
[M-H]-	530.29057	232.4
[M+NH4]+	549.33167	238.7
[M+K]+	570.26101	235.6
[M+H-H2O]+	514.29511	228.0
[M+HCOO]-	576.29605	220.5
[M+CH3COO]-	590.31170	255.6
[M+Na-2H]-	552.27252	218.6
[M]+	531.29730	228.5
[M]-	531.29840	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.30513

223.5

[M+Na]+

554.28707

238.5

[M-H]-

530.29057

232.4

[M+NH4]+

549.33167

238.7

[M+K]+

570.26101

235.6

[M+H-H2O]+

514.29511

228.0

[M+HCOO]-

576.29605

220.5

[M+CH3COO]-

590.31170

255.6

[M+Na-2H]-

552.27252

218.6

[M]+

531.29730

228.5

[M]-

531.29840

228.5

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

Carmaphycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe