CID 155802135

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

Structural Information

Molecular Formula
C28H50Cl2N4O6
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)[C@H]([C@H](CCCCCCC(Cl)Cl)N)O
InChI
InChI=1S/C28H50Cl2N4O6/c1-6-18(4)23(32-25(36)24(35)19(31)12-9-7-8-10-14-22(29)30)27(38)33(5)21(16-17(2)3)26(37)34-15-11-13-20(34)28(39)40/h17-24,35H,6-16,31H2,1-5H3,(H,32,36)(H,39,40)/t18-,19-,20+,21+,23-,24-/m0/s1
InChIKey
JRCJKKSDWXJOMP-ZLBIGGGMSA-N
Compound name
(2R)-1-[(2R)-2-[[(2S,3S)-2-[[(2S,3S)-3-amino-10,10-dichloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.3107 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.31798 233.5
[M+Na]+ 631.29992 251.0
[M-H]- 607.30342 245.6
[M+NH4]+ 626.34452 249.2
[M+K]+ 647.27386 248.1
[M+H-H2O]+ 591.30796 238.9
[M+HCOO]- 653.30890 218.4
[M+CH3COO]- 667.32455 267.8
[M+Na-2H]- 629.28537 227.5
[M]+ 608.31015 231.7
[M]- 608.31125 231.7
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.