CID 15958544

(2s)-2-[(2s)-2-(15-{n-[1-(n-{(1s)-1-[n-((1s)carbamoylcyclohexylmethyl)carbamoyl]-3-methylbutyl}carbamoyl)(1s,2s)-2-hydroxypropyl]carbamoyl}pentadecanoylamino)-3-(4-aminophenyl)propanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C52H81N7O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C52H81N7O9/c1-35(2)32-41(50(65)59-47(48(54)63)39-24-18-15-19-25-39)56-51(66)46(36(3)60)58-45(62)27-21-13-11-9-7-5-4-6-8-10-12-20-26-44(61)55-42(33-38-28-30-40(53)31-29-38)49(64)57-43(52(67)68)34-37-22-16-14-17-23-37/h14,16-17,22-23,28-31,35-36,39,41-43,46-47,60H,4-13,15,18-21,24-27,32-34,53H2,1-3H3,(H2,54,63)(H,55,61)(H,56,66)(H,57,64)(H,58,62)(H,59,65)(H,67,68)/t36?,41-,42-,43-,46-,47-/m0/s1
InChIKey
YOFSAJUCIHUBBX-QXQLJEMJSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

947.60956 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.61684 306.5
[M+Na]+ 970.59878 305.4
[M-H]- 946.60228 311.5
[M+NH4]+ 965.64338 309.2
[M+K]+ 986.57272 300.3
[M+H-H2O]+ 930.60682 281.6
[M+HCOO]- 992.60776 308.9
[M+CH3COO]- 1006.6234 338.7
[M+Na-2H]- 968.58423 346.5
[M]+ 947.60901 347.8
[M]- 947.61011 347.8
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.