CID 15958576

(2s)-2-[(2s)-2-(15-{n-[(1s)-1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}pentadecanoylamino)-4-methylthiobutanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C50H78N6O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C50H78N6O8S/c1-35(2)32-41(48(61)53-40(46(51)59)33-37-24-18-16-19-25-37)54-49(62)45(36(3)4)56-44(58)29-23-15-13-11-9-7-6-8-10-12-14-22-28-43(57)52-39(30-31-65-5)47(60)55-42(50(63)64)34-38-26-20-17-21-27-38/h16-21,24-27,35-36,39-42,45H,6-15,22-23,28-34H2,1-5H3,(H2,51,59)(H,52,57)(H,53,61)(H,54,62)(H,55,60)(H,56,58)(H,63,64)/t39-,40-,41-,42-,45-/m0/s1
InChIKey
UHGZOQZZFKIMGH-XJSIIAFTSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

922.5602 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.56748 304.1
[M+Na]+ 945.54942 306.7
[M-H]- 921.55292 310.5
[M+NH4]+ 940.59402 293.5
[M+K]+ 961.52336 297.2
[M+H-H2O]+ 905.55746 281.9
[M+HCOO]- 967.55840 251.9
[M+CH3COO]- 981.57405 330.9
[M+Na-2H]- 943.53487 342.4
[M]+ 922.55965 353.3
[M]- 922.56075 353.3
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.