PubChemLite - Bistramide a (C40H68N2O8)

Structural Information

Molecular Formula

SMILES

C/C=C\C(=O)CC1CCC(C(O1)CC(=O)NCC(C(C)C(=O)NCCCC2C(CCC3(O2)CCCC(O3)CCC(C)/C=C(\C)/C(C)O)C)O)C

InChI

InChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8-,29-22+

InChIKey

HXZRMADPDYFMEB-MLTUFRGDSA-N

Compound name

3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[3-methyl-6-[(Z)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide

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]+	705.50484	273.3
[M+Na]+	727.48678	270.5
[M+NH4]+	722.53138	270.9
[M+K]+	743.46072	272.8
[M-H]-	703.49028	272.5
[M+Na-2H]-	725.47223	265.7
[M]+	704.49701	272.2
[M]-	704.49811	272.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.50484

273.3

[M+Na]+

727.48678

270.5

[M+NH4]+

722.53138

270.9

[M+K]+

743.46072

272.8

[M-H]-

703.49028

272.5

[M+Na-2H]-

725.47223

265.7

[M]+

704.49701

272.2

[M]-

704.49811

272.2

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

Bistramide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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