CID 155802458

Nodulapeptin b

Structural Information

Molecular Formula
C44H63N7O12S
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)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)COC(=O)C
InChI
InChI=1S/C44H63N7O12S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-63-28(3)52)48-41(57)36(22-18-30-15-19-31(53)20-16-30)51(4)42(58)34(21-17-29-12-8-7-9-13-29)47-40(56)33(46-39(32)55)23-25-64(5)62/h7-9,12-13,15-16,19-20,27,32-37,53H,6,10-11,14,17-18,21-26H2,1-5H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,59,60)(H2,49,50,61)/t27-,32-,33+,34+,35+,36+,37-,64?/m1/s1
InChIKey
ZTBSRBSUQIFLBN-MTFODHARSA-N
Compound name
(2R,3R)-2-[[(3S,6S,9S,12S,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

913.42554 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.43282 294.3
[M+Na]+ 936.41476 297.8
[M-H]- 912.41826 287.8
[M+NH4]+ 931.45936 292.7
[M+K]+ 952.38870 274.4
[M+H-H2O]+ 896.42280 263.2
[M+HCOO]- 958.42374 293.1
[M+CH3COO]- 972.43939 295.6
[M+Na-2H]- 934.40021 306.2
[M]+ 913.42499 313.2
[M]- 913.42609 313.2
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.