CID 155801628

(2s)-2-[[(2r)-1-[(2r)-2-[[(2s,3s)-2-[[(2s,3s)-3-amino-10,10-dichloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C37H59Cl2N5O8
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H]([C@H](CCCCCCC(Cl)Cl)N)O
InChI
InChI=1S/C37H59Cl2N5O8/c1-6-23(4)31(42-34(48)32(46)26(40)12-9-7-8-10-14-30(38)39)36(50)43(5)29(20-22(2)3)35(49)44-19-11-13-28(44)33(47)41-27(37(51)52)21-24-15-17-25(45)18-16-24/h15-18,22-23,26-32,45-46H,6-14,19-21,40H2,1-5H3,(H,41,47)(H,42,48)(H,51,52)/t23-,26-,27-,28+,29+,31-,32-/m0/s1
InChIKey
AJANMHKQVWDPQL-PPLCFEHASA-N
Compound name
(2S)-2-[[(2R)-1-[(2R)-2-[[(2S,3S)-2-[[(2S,3S)-3-amino-10,10-dichloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.3741 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.38138 241.3
[M+Na]+ 794.36332 243.0
[M-H]- 770.36682 246.3
[M+NH4]+ 789.40792 264.3
[M+K]+ 810.33726 237.1
[M+H-H2O]+ 754.37136 221.1
[M+HCOO]- 816.37230 227.2
[M+CH3COO]- 830.38795 296.8
[M+Na-2H]- 792.34877 273.7
[M]+ 771.37355 279.1
[M]- 771.37465 279.1
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.