PubChemLite - Poststatin (C26H47N5O7)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C(=O)C(=O)N[C@H](CC(C)C)C(=O)N([C@@H](C(C)C)C(=O)O)C(=O)[C@H](C(C)CC(=O)[C@H](C(C)C)N)N)N

InChI

InChI=1S/C26H47N5O7/c1-9-16(27)22(33)23(34)30-17(10-12(2)3)24(35)31(21(14(6)7)26(37)38)25(36)20(29)15(8)11-18(32)19(28)13(4)5/h12-17,19-21H,9-11,27-29H2,1-8H3,(H,30,34)(H,37,38)/t15?,16-,17+,19-,20-,21-/m0/s1

InChIKey

UNPBSZUDTFBULK-CZCKBYKRSA-N

Compound name

(2S)-2-[[(2R)-2-[[(3S)-3-amino-2-oxopentanoyl]amino]-4-methylpentanoyl]-[(2S,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]amino]-3-methylbutanoic 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]+	542.35481	203.7
[M+Na]+	564.33675	221.4
[M-H]-	540.34025	223.4
[M+NH4]+	559.38135	222.1
[M+K]+	580.31069	219.9
[M+H-H2O]+	524.34479	207.4
[M+HCOO]-	586.34573	173.2
[M+CH3COO]-	600.36138	272.0
[M+Na-2H]-	562.32220	202.2
[M]+	541.34698	193.1
[M]-	541.34808	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.35481

203.7

[M+Na]+

564.33675

221.4

[M-H]-

540.34025

223.4

[M+NH4]+

559.38135

222.1

[M+K]+

580.31069

219.9

[M+H-H2O]+

524.34479

207.4

[M+HCOO]-

586.34573

173.2

[M+CH3COO]-

600.36138

272.0

[M+Na-2H]-

562.32220

202.2

[M]+

541.34698

193.1

[M]-

541.34808

193.1

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

Poststatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe