CID 155802092

(2r,3r)-2-[[(3s,6s,9s,12s,15r)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfonylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

Structural Information

Molecular Formula
C44H63N7O13S
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)(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)COC(=O)C
InChI
InChI=1S/C44H63N7O13S/c1-6-27(2)37(43(59)60)50-44(61)49-32-14-10-11-24-45-38(54)35(26-64-28(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)23-25-65(5,62)63/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-/m1/s1
InChIKey
HNJXEUPVUNYUNF-VPKYDJPASA-N
Compound name
(2R,3R)-2-[[(3S,6S,9S,12S,15R)-3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfonylethyl)-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

929.4205 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.42778 291.6
[M+Na]+ 952.40972 295.3
[M-H]- 928.41322 285.1
[M+NH4]+ 947.45432 289.9
[M+K]+ 968.38366 271.3
[M+H-H2O]+ 912.41776 260.5
[M+HCOO]- 974.41870 290.4
[M+CH3COO]- 988.43435 292.9
[M+Na-2H]- 950.39517 302.5
[M]+ 929.41995 307.7
[M]- 929.42105 307.7
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.