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

1
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

patents stripe