CID 57328459

Nodulopeptin 901

Structural Information

Molecular Formula
C47H63N7O9S
SMILES
CC(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=CC=C2)C(=O)O)CCSC)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
InChI
InChI=1S/C47H63N7O9S/c1-30(2)40-44(59)50-37(24-20-31-13-7-5-8-14-31)45(60)54(3)39(25-21-32-18-22-34(55)23-19-32)43(58)49-36(26-28-64-4)41(56)48-27-12-11-17-35(42(57)53-40)51-47(63)52-38(46(61)62)29-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,30,35-40,55H,11-12,17,20-21,24-29H2,1-4H3,(H,48,56)(H,49,58)(H,50,59)(H,53,57)(H,61,62)(H2,51,52,63)/t35-,36+,37+,38+,39+,40+/m1/s1
InChIKey
JJPVZVOERCOVBN-YZPZITCLSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.4408 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.44808 295.2
[M+Na]+ 924.43002 301.8
[M-H]- 900.43352 288.3
[M+NH4]+ 919.47462 294.6
[M+K]+ 940.40396 278.1
[M+H-H2O]+ 884.43806 263.4
[M+HCOO]- 946.43900 295.0
[M+CH3COO]- 960.45465 297.4
[M+Na-2H]- 922.41547 306.4
[M]+ 901.44025 318.0
[M]- 901.44135 318.0
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.