CID 3012133

(2s)-2-[[(2s)-2-[[(2s)-2-[[16-[[(1s)-3-amino-1-[[(1s)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid

Structural Information

Molecular Formula
C44H72N6O11S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C44H72N6O11S/c1-29(2)26-33(40(55)47-32(43(58)59)24-25-62-4)48-42(57)39(30(3)51)50-38(54)23-19-14-12-10-8-6-5-7-9-11-13-18-22-37(53)46-34(28-36(45)52)41(56)49-35(44(60)61)27-31-20-16-15-17-21-31/h15-17,20-21,29-30,32-35,39,51H,5-14,18-19,22-28H2,1-4H3,(H2,45,52)(H,46,53)(H,47,55)(H,48,57)(H,49,56)(H,50,54)(H,58,59)(H,60,61)/t30?,32-,33-,34-,35-,39-/m0/s1
InChIKey
TXXSQJGYVXODOO-BIHRULCSSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

892.498 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.50528 290.5
[M+Na]+ 915.48722 289.6
[M-H]- 891.49072 296.0
[M+NH4]+ 910.53182 293.4
[M+K]+ 931.46116 282.6
[M+H-H2O]+ 875.49526 269.3
[M+HCOO]- 937.49620 293.5
[M+CH3COO]- 951.51185 321.7
[M+Na-2H]- 913.47267 328.7
[M]+ 892.49745 331.6
[M]- 892.49855 331.6
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

No patent data available for this compound.