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

1
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

patents stripe