CID 155802215

(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s,3r)-3-amino-10,10-dichloro-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid

Structural Information

Molecular Formula
C29H46Cl2N4O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC1=CC=C(C=C1)O)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](CCCCCCC(Cl)Cl)N)O
InChI
InChI=1S/C29H46Cl2N4O8/c1-17(2)24(26(39)33-21(29(42)43)15-12-18-10-13-19(37)14-11-18)35(3)28(41)22(16-36)34-27(40)25(38)20(32)8-6-4-5-7-9-23(30)31/h10-11,13-14,17,20-25,36-38H,4-9,12,15-16,32H2,1-3H3,(H,33,39)(H,34,40)(H,42,43)/t20-,21+,22+,24+,25+/m1/s1
InChIKey
NDDICYYHCIGFPY-OOXANGRUSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-10,10-dichloro-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.2693 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.27658 228.6
[M+Na]+ 671.25852 242.2
[M-H]- 647.26202 242.0
[M+NH4]+ 666.30312 239.3
[M+K]+ 687.23246 239.0
[M+H-H2O]+ 631.26656 230.6
[M+HCOO]- 693.26750 208.8
[M+CH3COO]- 707.28315 273.6
[M+Na-2H]- 669.24397 221.6
[M]+ 648.26875 222.4
[M]- 648.26985 222.4
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.