CID 165618797

Jnmnbohfdgkpch-olpqhfnpsa-n

Structural Information

Molecular Formula
C41H60N6O9S2
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCSC)NC=O
InChI
InChI=1S/C41H60N6O9S2/c1-7-26(4)35(40(54)46-34(22-27-11-9-8-10-12-27)37(51)43-31(41(55)56)18-20-58-6)47-39(53)32(21-25(2)3)44-38(52)33(23-28-13-15-29(49)16-14-28)45-36(50)30(42-24-48)17-19-57-5/h8-16,24-26,30-35,49H,7,17-23H2,1-6H3,(H,42,48)(H,43,51)(H,44,52)(H,45,50)(H,46,54)(H,47,53)(H,55,56)/t26-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
JNMNBOHFDGKPCH-OLPQHFNPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.3863 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.39358 284.9
[M+Na]+ 867.37552 288.8
[M-H]- 843.37902 292.0
[M+NH4]+ 862.42012 290.2
[M+K]+ 883.34946 279.7
[M+H-H2O]+ 827.38356 265.0
[M+HCOO]- 889.38450 290.4
[M+CH3COO]- 903.40015 312.9
[M+Na-2H]- 865.36097 322.8
[M]+ 844.38575 337.1
[M]- 844.38685 337.1
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.