CID 146683785

Microginin kr815

Structural Information

Molecular Formula
C42H62ClN5O9
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)OC)N(C)C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]([C@@H](CCCCCCCCl)NC)O
InChI
InChI=1S/C42H62ClN5O9/c1-27(2)24-36(41(55)48-23-11-13-35(48)38(52)46-34(42(56)57-5)26-29-16-20-31(50)21-17-29)47(4)40(54)33(25-28-14-18-30(49)19-15-28)45-39(53)37(51)32(44-3)12-9-7-6-8-10-22-43/h14-21,27,32-37,44,49-51H,6-13,22-26H2,1-5H3,(H,45,53)(H,46,52)/t32-,33+,34+,35+,36+,37-/m1/s1
InChIKey
BCSACAJIXMDUHU-OBWIRWOGSA-N
Compound name
methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-10-chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

815.4236 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.43088 264.1
[M+Na]+ 838.41282 266.8
[M-H]- 814.41632 268.8
[M+NH4]+ 833.45742 267.7
[M+K]+ 854.38676 259.8
[M+H-H2O]+ 798.42086 242.1
[M+HCOO]- 860.42180 268.5
[M+CH3COO]- 874.43745 306.2
[M+Na-2H]- 836.39827 294.3
[M]+ 815.42305 301.8
[M]- 815.42415 301.8
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.