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

1
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

patents stripe