CID 24970708

Microginin al584

Structural Information

Molecular Formula
C28H45ClN4O7
SMILES
C[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H]([C@H](CCCCCCCCl)N)O
InChI
InChI=1S/C28H45ClN4O7/c1-17(2)23(25(36)32-22(28(39)40)16-19-11-13-20(34)14-12-19)33(4)27(38)18(3)31-26(37)24(35)21(30)10-8-6-5-7-9-15-29/h11-14,17-18,21-24,34-35H,5-10,15-16,30H2,1-4H3,(H,31,37)(H,32,36)(H,39,40)/t18-,21-,22-,23-,24-/m0/s1
InChIKey
IZEUJLTUOBKQOT-NHKCCNDQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]propanoyl]-methylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.29767 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.30495 223.9
[M+Na]+ 607.28689 238.7
[M-H]- 583.29039 236.1
[M+NH4]+ 602.33149 234.2
[M+K]+ 623.26083 233.7
[M+H-H2O]+ 567.29493 226.0
[M+HCOO]- 629.29587 207.6
[M+CH3COO]- 643.31152 267.1
[M+Na-2H]- 605.27234 216.8
[M]+ 584.29712 215.6
[M]- 584.29822 215.6
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.