CID 146683793

Microginin kr638

Structural Information

Molecular Formula
C32H51ClN4O7
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]([C@H](CCCCCCCCl)NC)O
InChI
InChI=1S/C32H51ClN4O7/c1-21(2)19-27(31(42)37-18-10-12-26(37)32(43)44)36(4)30(41)25(20-22-13-15-23(38)16-14-22)35-29(40)28(39)24(34-3)11-8-6-5-7-9-17-33/h13-16,21,24-28,34,38-39H,5-12,17-20H2,1-4H3,(H,35,40)(H,43,44)/t24-,25+,26-,27-,28-/m0/s1
InChIKey
XKHYSDRFYVFNEQ-IXSXPGEMSA-N
Compound name
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-10-chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.35188 253.1
[M+Na]+ 661.33382 246.3
[M-H]- 637.33732 253.3
[M+NH4]+ 656.37842 251.5
[M+K]+ 677.30776 246.1
[M+H-H2O]+ 621.34186 245.3
[M+HCOO]- 683.34280 231.2
[M+CH3COO]- 697.35845 272.7
[M+Na-2H]- 659.31927 238.4
[M]+ 638.34405 255.6
[M]- 638.34515 255.6
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.