CID 5482390

(2s)-n-[(1s,4s)-1-benzyl-2,3-dihydroxy-4-[[(2s)-2-[[(2s)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]-2-[[(2s)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]amino]-3-methyl-butanamide

Structural Information

Molecular Formula
C50H66N8O10
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)NC3=CC=C(C=C3)OC)O)O)NC(=O)NC4=CC=C(C=C4)OC
InChI
InChI=1S/C50H66N8O10/c1-29(2)41(57-45(61)31(5)51-49(65)53-35-19-23-37(67-7)24-20-35)47(63)55-39(27-33-15-11-9-12-16-33)43(59)44(60)40(28-34-17-13-10-14-18-34)56-48(64)42(30(3)4)58-46(62)32(6)52-50(66)54-36-21-25-38(68-8)26-22-36/h9-26,29-32,39-44,59-60H,27-28H2,1-8H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H2,51,53,65)(H2,52,54,66)/t31-,32-,39-,40-,41-,42-,43?,44?/m0/s1
InChIKey
JKLYKDNIWQOFMI-OQAQMXJHSA-N
Compound name
(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

938.4902 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.49748 308.3
[M+Na]+ 961.47942 309.0
[M-H]- 937.48292 317.0
[M+NH4]+ 956.52402 312.7
[M+K]+ 977.45336 302.4
[M+H-H2O]+ 921.48746 282.5
[M+HCOO]- 983.48840 312.2
[M+CH3COO]- 997.50405 313.8
[M+Na-2H]- 959.46487 349.8
[M]+ 938.48965 359.2
[M]- 938.49075 359.2
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.