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

literature stripe

Patent stripe

patents stripe