CID 131750165

Gitalin (amorphous)

Structural Information

Molecular Formula
C31H56N8O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CN
InChI
InChI=1S/C31H56N8O10/c1-9-15(5)23(37-22(42)13-32)29(46)39-25(18(8)40)30(47)34-17(7)26(43)35-19(11-14(3)4)27(44)38-24(16(6)10-2)28(45)36-20(31(48)49)12-21(33)41/h14-20,23-25,40H,9-13,32H2,1-8H3,(H2,33,41)(H,34,47)(H,35,43)(H,36,45)(H,37,42)(H,38,44)(H,39,46)(H,48,49)/t15-,16-,17-,18+,19-,20-,23-,24-,25-/m0/s1
InChIKey
APSWDBKJUOEMOA-MTEWDWANSA-N
Compound name
(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

464
Patents

700.4119 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.419176 260.7
[M+Na]+ 723.401118 255.6
[M-H]- 699.404624 266.2
[M+NH4]+ 718.445723 262.7
[M+K]+ 739.375058 253.1
[M+H-H2O]+ 683.409160 240.1
[M+HCOO]- 745.410101 263.3
[M+CH3COO]- 759.425751 301.5
[M+Na-2H]- 721.386566 302.2
[M]+ 700.41135142 299.6
[M]- 700.41244858 299.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe