CID 163191523

Microginin 91d

Structural Information

Molecular Formula
C37H60ClN5O8
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H]([C@H](CCCCCCCCl)N)O
InChI
InChI=1S/C37H60ClN5O8/c1-6-24(4)31(41-34(47)32(45)27(39)13-10-8-7-9-11-19-38)36(49)42(5)30(21-23(2)3)35(48)43-20-12-14-29(43)33(46)40-28(37(50)51)22-25-15-17-26(44)18-16-25/h15-18,23-24,27-32,44-45H,6-14,19-22,39H2,1-5H3,(H,40,46)(H,41,47)(H,50,51)/t24-,27-,28-,29+,30+,31-,32-/m0/s1
InChIKey
VERJLHWODWFYHF-FKQJEEJBSA-N
Compound name
(2S)-2-[[(2R)-1-[(2R)-2-[[(2S,3S)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.413 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.42028 250.8
[M+Na]+ 760.40222 265.1
[M-H]- 736.40572 261.4
[M+NH4]+ 755.44682 262.3
[M+K]+ 776.37616 246.5
[M+H-H2O]+ 720.41026 229.9
[M+HCOO]- 782.41120 228.4
[M+CH3COO]- 796.42685 294.2
[M+Na-2H]- 758.38767 281.4
[M]+ 737.41245 287.2
[M]- 737.41355 287.2
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.