CID 15958554

(2s)-2-[(2s)-2-(15-{n-[(1s)-1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-2-cyclohexylethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentadecanoylamino)-3-carbamoylpropanoylamino]-3-naphthylpropanoic acid

Structural Information

Molecular Formula
C54H77N7O10
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC4=CC=CC=C43)C(=O)O
InChI
InChI=1S/C54H77N7O10/c55-47(63)35-44(52(68)61-45(54(70)71)34-40-28-21-27-39-26-19-20-29-41(39)40)57-48(64)30-17-9-7-5-3-1-2-4-6-8-10-18-31-49(65)58-46(36-62)53(69)60-43(33-38-24-15-12-16-25-38)51(67)59-42(50(56)66)32-37-22-13-11-14-23-37/h11,13-14,19-23,26-29,38,42-46,62H,1-10,12,15-18,24-25,30-36H2,(H2,55,63)(H2,56,66)(H,57,64)(H,58,65)(H,59,67)(H,60,69)(H,61,68)(H,70,71)/t42-,43-,44-,45-,46-/m0/s1
InChIKey
KHESPDFKXXGPDM-BFCGHAHNSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

983.5732 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.58048 305.8
[M+Na]+ 1006.5624 304.8
[M-H]- 982.56592 310.1
[M+NH4]+ 1001.6070 308.3
[M+K]+ 1022.5364 300.4
[M+H-H2O]+ 966.57046 280.8
[M+HCOO]- 1028.5714 308.0
[M+CH3COO]- 1042.5871 309.9
[M+Na-2H]- 1004.5479 344.3
[M]+ 983.57265 346.0
[M]- 983.57375 346.0
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.