CID 497610

(4s)-4-acetamido-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-formylbutyl]carbamoyl]propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H50N6O11
SMILES
CCC[C@@H](C=O)NC(=O)[C@H](CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C30H50N6O11/c1-8-10-18(14-37)32-26(43)19(9-2)33-29(46)24(15(3)4)36-30(47)25(16(5)6)35-28(45)21(13-23(41)42)34-27(44)20(31-17(7)38)11-12-22(39)40/h14-16,18-21,24-25H,8-13H2,1-7H3,(H,31,38)(H,32,43)(H,33,46)(H,34,44)(H,35,45)(H,36,47)(H,39,40)(H,41,42)/t18-,19-,20-,21-,24-,25-/m0/s1
InChIKey
BMFVRAPYAAYGNX-FYVXYBBASA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.35376 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.36104 247.6
[M+Na]+ 693.34298 243.7
[M-H]- 669.34648 256.0
[M+NH4]+ 688.38758 251.1
[M+K]+ 709.31692 238.5
[M+H-H2O]+ 653.35102 227.9
[M+HCOO]- 715.35196 198.9
[M+CH3COO]- 729.36761 289.4
[M+Na-2H]- 691.32843 285.3
[M]+ 670.35321 282.7
[M]- 670.35431 282.7
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.