CID 15958582

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

Structural Information

Molecular Formula
C50H78N6O8S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C50H78N6O8S2/c1-36(2)33-42(49(62)54-41(46(51)59)34-37-23-17-15-18-24-37)55-47(60)39(29-31-65-3)52-44(57)27-21-13-11-9-7-5-6-8-10-12-14-22-28-45(58)53-40(30-32-66-4)48(61)56-43(50(63)64)35-38-25-19-16-20-26-38/h15-20,23-26,36,39-43H,5-14,21-22,27-35H2,1-4H3,(H2,51,59)(H,52,57)(H,53,58)(H,54,62)(H,55,60)(H,56,61)(H,63,64)/t39-,40-,41-,42-,43-/m0/s1
InChIKey
ZXKJWNHVHZHMKP-ZSDKEGLESA-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]-4-methylsulfanyl-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

954.5322 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.53948 307.1
[M+Na]+ 977.52142 311.6
[M-H]- 953.52492 313.4
[M+NH4]+ 972.56602 302.7
[M+K]+ 993.49536 301.6
[M+H-H2O]+ 937.52946 286.5
[M+HCOO]- 999.53040 265.0
[M+CH3COO]- 1013.5461 331.2
[M+Na-2H]- 975.50687 344.5
[M]+ 954.53165 358.6
[M]- 954.53275 358.6
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.