CID 155802036

Microginin 99a

Structural Information

Molecular Formula
C40H58ClN5O8
SMILES
CC(C)C[C@@H](C(=O)N(C)[C@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C[C@@H](CCCCCCCCl)N
InChI
InChI=1S/C40H58ClN5O8/c1-26(2)22-33(38(51)45(3)35(24-28-14-18-31(48)19-15-28)39(52)46-21-9-11-34(46)40(53)54)44-37(50)32(23-27-12-16-30(47)17-13-27)43-36(49)25-29(42)10-7-5-4-6-8-20-41/h12-19,26,29,32-35,47-48H,4-11,20-25,42H2,1-3H3,(H,43,49)(H,44,50)(H,53,54)/t29-,32+,33+,34-,35-/m1/s1
InChIKey
DRNVSYAWHUZNCC-AYRLMPCTSA-N
Compound name
(2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-amino-10-chlorodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.3974 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.40468 256.8
[M+Na]+ 794.38662 260.0
[M-H]- 770.39012 260.6
[M+NH4]+ 789.43122 260.4
[M+K]+ 810.36056 253.8
[M+H-H2O]+ 754.39466 235.1
[M+HCOO]- 816.39560 261.4
[M+CH3COO]- 830.41125 298.8
[M+Na-2H]- 792.37207 286.3
[M]+ 771.39685 293.8
[M]- 771.39795 293.8
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.