CID 24829364

Pompanopeptin b

Structural Information

Molecular Formula
C51H71N7O11
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CCC2=CC=C(C=C2)O)C)CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C51H71N7O11/c1-6-32(4)44(50(67)68)57-51(69)55-39-12-9-10-30-52-45(62)40(28-20-34-16-24-37(60)25-17-34)53-47(64)42(13-8-7-11-33-14-22-36(59)23-15-33)58(5)49(66)41(29-21-35-18-26-38(61)27-19-35)54-48(65)43(31(2)3)56-46(39)63/h14-19,22-27,31-32,39-44,59-61H,6-13,20-21,28-30H2,1-5H3,(H,52,62)(H,53,64)(H,54,65)(H,56,63)(H,67,68)(H2,55,57,69)/t32-,39+,40-,41-,42-,43-,44-/m0/s1
InChIKey
CQFDBEAGHPQKOL-IBPDFIATSA-N
Compound name
(2S,3S)-2-[[(3S,6S,9S,12S,15R)-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.5212 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.52848 304.2
[M+Na]+ 980.51042 308.4
[M-H]- 956.51392 297.6
[M+NH4]+ 975.55502 302.7
[M+K]+ 996.48436 285.5
[M+H-H2O]+ 940.51846 271.5
[M+HCOO]- 1002.5194 302.9
[M+CH3COO]- 1016.5351 305.1
[M+Na-2H]- 978.49587 317.1
[M]+ 957.52065 322.4
[M]- 957.52175 322.4
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.