CID 50924070

Anabaenopeptin mm913

Structural Information

Molecular Formula
C49H67N7O10
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)[C@@H](C)CC)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
InChI
InChI=1S/C49H67N7O10/c1-6-30(3)41-45(61)50-28-12-11-15-37(52-49(66)53-39(48(64)65)29-34-18-24-36(58)25-19-34)43(59)54-42(31(4)7-2)46(62)51-38(26-20-32-13-9-8-10-14-32)47(63)56(5)40(44(60)55-41)27-21-33-16-22-35(57)23-17-33/h8-10,13-14,16-19,22-25,30-31,37-42,57-58H,6-7,11-12,15,20-21,26-29H2,1-5H3,(H,50,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H2,52,53,66)/t30-,31-,37+,38-,39-,40-,41-,42-/m0/s1
InChIKey
NJBYXGADSAVGAJ-CSFANIJXSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

913.49493 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.50221 298.4
[M+Na]+ 936.48415 302.8
[M-H]- 912.48765 291.6
[M+NH4]+ 931.52875 297.0
[M+K]+ 952.45809 279.8
[M+H-H2O]+ 896.49219 265.4
[M+HCOO]- 958.49313 297.3
[M+CH3COO]- 972.50878 299.7
[M+Na-2H]- 934.46960 310.7
[M]+ 913.49438 317.6
[M]- 913.49548 317.6
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.