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

1
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

patents stripe