CID 476656

Gshlveal

Structural Information

Molecular Formula
C36H60N10O12
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)CN
InChI
InChI=1S/C36H60N10O12/c1-17(2)10-23(43-32(53)24(12-21-14-38-16-39-21)44-34(55)26(15-47)41-27(48)13-37)33(54)46-29(19(5)6)35(56)42-22(8-9-28(49)50)31(52)40-20(7)30(51)45-25(36(57)58)11-18(3)4/h14,16-20,22-26,29,47H,8-13,15,37H2,1-7H3,(H,38,39)(H,40,52)(H,41,48)(H,42,56)(H,43,53)(H,44,55)(H,45,51)(H,46,54)(H,49,50)(H,57,58)/t20-,22-,23-,24-,25-,26-,29-/m0/s1
InChIKey
HOKQNTZSOXVZNS-YGDYRFLNSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

824.4392 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.44648 281.1
[M+Na]+ 847.42842 274.0
[M-H]- 823.43192 285.2
[M+NH4]+ 842.47302 281.5
[M+K]+ 863.40236 273.2
[M+H-H2O]+ 807.43646 256.9
[M+HCOO]- 869.43740 281.4
[M+CH3COO]- 883.45305 283.6
[M+Na-2H]- 845.41387 314.5
[M]+ 824.43865 315.5
[M]- 824.43975 315.5
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

No patent data available for this compound.