CID 139587984

Microphycin al828

Structural Information

Molecular Formula
C40H60N8O11
SMILES
CC[C@@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CCC(=O)O)CC(C)C)CC3=CC=C(C=C3)O)C(C)C
InChI
InChI=1S/C40H60N8O11/c1-7-23(6)34-38(57)42-20-31(51)46-33(22(4)5)39(58)45-27(18-24-10-12-25(49)13-11-24)35(54)41-19-30(50)43-28(17-21(2)3)40(59)48-16-8-9-29(48)37(56)44-26(36(55)47-34)14-15-32(52)53/h10-13,21-23,26-29,33-34,49H,7-9,14-20H2,1-6H3,(H,41,54)(H,42,57)(H,43,50)(H,44,56)(H,45,58)(H,46,51)(H,47,55)(H,52,53)/t23-,26+,27+,28+,29+,33+,34+/m1/s1
InChIKey
SSIHLNZUUQPOFJ-VYHNOVTMSA-N
Compound name
3-[(3S,9S,12S,18S,21S,24S)-18-[(2R)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.4382 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.44548 273.5
[M+Na]+ 851.42742 274.3
[M-H]- 827.43092 259.9
[M+NH4]+ 846.47202 268.4
[M+K]+ 867.40136 253.2
[M+H-H2O]+ 811.43546 241.3
[M+HCOO]- 873.43640 269.4
[M+CH3COO]- 887.45205 272.4
[M+Na-2H]- 849.41287 268.5
[M]+ 828.43765 275.0
[M]- 828.43875 275.0
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.