CID 129903329

3-[[3-[[(2s)-2-[[(2s,3r)-2-[[(2s,3r)-2-acetamido-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-6-(dimethylamino)-2,6-dioxo-hexanoyl]amino]propanoic acid

Structural Information

Molecular Formula
C26H44N6O10
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NC(CCC(=O)N(C)C)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C26H44N6O10/c1-8-13(2)20(29-16(5)34)24(40)31-21(15(4)33)25(41)28-14(3)23(39)30-17(9-10-18(35)32(6)7)22(38)26(42)27-12-11-19(36)37/h13-15,17,20-21,33H,8-12H2,1-7H3,(H,27,42)(H,28,41)(H,29,34)(H,30,39)(H,31,40)(H,36,37)/t13-,14+,15-,17?,20+,21+/m1/s1
InChIKey
PIFHIZODLFKEJE-IPQISFPDSA-N
Compound name
3-[[3-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-6-(dimethylamino)-2,6-dioxohexanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.3119 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.31918 224.5
[M+Na]+ 623.30112 241.7
[M-H]- 599.30462 248.5
[M+NH4]+ 618.34572 243.7
[M+K]+ 639.27506 238.3
[M+H-H2O]+ 583.30916 227.2
[M+HCOO]- 645.31010 196.0
[M+CH3COO]- 659.32575 278.7
[M+Na-2H]- 621.28657 274.2
[M]+ 600.31135 214.3
[M]- 600.31245 214.3
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.