PubChemLite - Veraguamide l (C38H63BrN4O9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C(C)C)N(C)C(=O)C1CCCN1C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C)C(CCCC#CBr)O

InChI

InChI=1S/C38H63BrN4O9/c1-13-51-37(49)30(23(4)5)41(11)34(46)27-18-17-21-43(27)36(48)32(25(8)9)52-38(50)31(24(6)7)42(12)35(47)29(22(2)3)40-33(45)26(10)28(44)19-15-14-16-20-39/h22-32,44H,13-15,17-19,21H2,1-12H3,(H,40,45)

InChIKey

XFJWITCKHVUBEG-UHFFFAOYSA-N

Compound name

ethyl 2-[[1-[2-[2-[[2-[(8-bromo-3-hydroxy-2-methyloct-7-ynoyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate

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]+	799.38515	311.4
[M+Na]+	821.36709	328.1
[M-H]-	797.37059	327.4
[M+NH4]+	816.41169	337.3
[M+K]+	837.34103	329.6
[M+H-H2O]+	781.37513	318.8
[M+HCOO]-	843.37607	287.7
[M+CH3COO]-	857.39172	293.4
[M+Na-2H]-	819.35254	304.3
[M]+	798.37732	310.5
[M]-	798.37842	310.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.38515

311.4

[M+Na]+

821.36709

328.1

[M-H]-

797.37059

327.4

[M+NH4]+

816.41169

337.3

[M+K]+

837.34103

329.6

[M+H-H2O]+

781.37513

318.8

[M+HCOO]-

843.37607

287.7

[M+CH3COO]-

857.39172

293.4

[M+Na-2H]-

819.35254

304.3

[M]+

798.37732

310.5

[M]-

798.37842

310.5

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

Veraguamide l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe