CID 24862182

Pompanopeptin a

Structural Information

Molecular Formula
C46H73BrN10O12S
SMILES
CCCC(=O)N[C@@H](CCS(=O)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)[C@@H](C)CC)C)CC3=CC(=C(C=C3)OC)Br)C(C)C)C
InChI
InChI=1S/C46H73BrN10O12S/c1-10-13-34(58)51-30(19-21-70(9)67)40(61)55-37-26(6)69-45(66)36(24(3)4)54-41(62)32(23-27-15-17-33(68-8)28(47)22-27)56(7)44(65)38(25(5)11-2)57-35(59)18-16-31(43(57)64)53-39(60)29(52-42(37)63)14-12-20-50-46(48)49/h15,17,22,24-26,29-32,35-38,59H,10-14,16,18-21,23H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)/t25-,26+,29-,30-,31-,32-,35+,36-,37-,38-,70?/m0/s1
InChIKey
KHHPHRPDQUMGBB-LLNFQSNNSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-4-methylsulfinylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1068.4314 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.4387 323.4
[M+Na]+ 1091.4206 323.7
[M-H]- 1067.4241 317.3
[M+NH4]+ 1086.4652 321.5
[M+K]+ 1107.3946 305.8
[M+H-H2O]+ 1051.4287 298.8
[M+HCOO]- 1113.4296 321.2
[M+CH3COO]- 1127.4453 322.7
[M+Na-2H]- 1089.4061 342.1
[M]+ 1068.4309 341.4
[M]- 1068.4319 341.4
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.