CID 57409770

Stigonemapeptin

Structural Information

Molecular Formula
C48H63N9O13
SMILES
C/C=C/1\C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C=O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)O
InChI
InChI=1S/C48H63N9O13/c1-6-31-41(62)52-33-19-21-38(61)57(46(33)67)36(24-28-11-8-7-9-12-28)47(68)55(5)35(23-29-14-16-30(59)17-15-29)44(65)53-39(26(2)3)48(69)70-27(4)40(45(66)50-31)54-42(63)32(18-20-37(49)60)51-43(64)34-13-10-22-56(34)25-58/h6-9,11-12,14-17,25-27,32-36,38-40,59,61H,10,13,18-24H2,1-5H3,(H2,49,60)(H,50,66)(H,51,64)(H,52,62)(H,53,65)(H,54,63)/b31-6+/t27-,32+,33+,34+,35+,36+,38-,39+,40+/m1/s1
InChIKey
AYAWUVIENREIOR-JPANMKSKSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

973.4545 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.46178 303.0
[M+Na]+ 996.44372 303.7
[M-H]- 972.44722 294.7
[M+NH4]+ 991.48832 300.3
[M+K]+ 1012.4177 287.1
[M+H-H2O]+ 956.45176 274.2
[M+HCOO]- 1018.4527 300.4
[M+CH3COO]- 1032.4684 302.6
[M+Na-2H]- 994.42917 312.1
[M]+ 973.45395 316.0
[M]- 973.45505 316.0
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

No patent data available for this compound.