CID 478357

(4s)-4-[(2s)-2-(acetylamino)-3-phenylpropanoylamino]-4-[n-(4-{2-[(2s)-2-(acetylamino)-3-phenylpropanoylamino](2s,3r)-3-methylpentanoylamino}(1s,2s,3s,4s,5r)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylheptyl)carbamoyl]butanoic acid

Structural Information

Molecular Formula
C48H72N6O10
SMILES
CC[C@H](C)[C@@H]([C@@H]([C@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C)O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C
InChI
InChI=1S/C48H72N6O10/c1-7-29(3)41(53-48(64)42(30(4)8-2)54-47(63)39(50-32(6)56)28-35-22-16-11-17-23-35)44(60)43(59)37(26-33-18-12-9-13-19-33)52-45(61)36(24-25-40(57)58)51-46(62)38(49-31(5)55)27-34-20-14-10-15-21-34/h10-11,14-17,20-23,29-30,33,36-39,41-44,59-60H,7-9,12-13,18-19,24-28H2,1-6H3,(H,49,55)(H,50,56)(H,51,62)(H,52,61)(H,53,64)(H,54,63)(H,57,58)/t29-,30-,36-,37-,38-,39-,41-,42-,43-,44-/m0/s1
InChIKey
BZIOBDJBPWGKEA-WYWLJQOLSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S,3S,4S,5S,6S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3,4-dihydroxy-6-methyloctan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

892.531 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.53828 294.7
[M+Na]+ 915.52022 293.0
[M-H]- 891.52372 302.0
[M+NH4]+ 910.56482 297.9
[M+K]+ 931.49416 286.6
[M+H-H2O]+ 875.52826 269.5
[M+HCOO]- 937.52920 297.8
[M+CH3COO]- 951.54485 325.0
[M+Na-2H]- 913.50567 334.3
[M]+ 892.53045 339.2
[M]- 892.53155 339.2
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.