CID 476731

Salissdi

Structural Information

Molecular Formula
C34H60N8O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C34H60N8O14/c1-8-16(5)25(41-29(50)20(10-15(3)4)37-27(48)18(7)36-28(49)19(35)12-43)33(54)40-23(14-45)32(53)39-22(13-44)31(52)38-21(11-24(46)47)30(51)42-26(34(55)56)17(6)9-2/h15-23,25-26,43-45H,8-14,35H2,1-7H3,(H,36,49)(H,37,48)(H,38,52)(H,39,53)(H,40,54)(H,41,50)(H,42,51)(H,46,47)(H,55,56)/t16-,17-,18-,19-,20-,21-,22-,23-,25-,26-/m0/s1
InChIKey
SECUKWWDTZGKKS-CAZPEZBTSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.4229 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.43018 272.0
[M+Na]+ 827.41212 263.5
[M-H]- 803.41562 278.2
[M+NH4]+ 822.45672 272.5
[M+K]+ 843.38606 262.3
[M+H-H2O]+ 787.42016 249.9
[M+HCOO]- 849.42110 272.8
[M+CH3COO]- 863.43675 275.3
[M+Na-2H]- 825.39757 313.5
[M]+ 804.42235 303.0
[M]- 804.42345 303.0
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.