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

447
Patents

700.4119 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.41918 260.7
[M+Na]+ 723.40112 255.6
[M-H]- 699.40462 266.2
[M+NH4]+ 718.44572 262.7
[M+K]+ 739.37506 253.1
[M+H-H2O]+ 683.40916 240.1
[M+HCOO]- 745.41010 263.3
[M+CH3COO]- 759.42575 301.5
[M+Na-2H]- 721.38657 302.2
[M]+ 700.41135 299.6
[M]- 700.41245 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