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

1
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

patents stripe