CID 155802362

(2r)-n-[(3s,6s,7s,10r,13s,16s,19s)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(e)-2-methylbut-2-enoyl]amino]pentanediamide

Structural Information

Molecular Formula
C48H65N9O13
SMILES
C/C=C(\C)/C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H]1[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)CCC(=O)NCCO)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C)C
InChI
InChI=1S/C48H65N9O13/c1-6-27(2)41(62)52-33(18-20-38(49)60)42(63)55-40-29(4)70-48(69)28(3)51-44(65)37(26-31-14-16-32(59)17-15-31)56(5)46(67)35(25-30-11-8-7-9-12-30)54-43(64)36-13-10-23-57(36)47(68)34(53-45(40)66)19-21-39(61)50-22-24-58/h6-9,11-12,14-17,28-29,33-37,40,58-59H,10,13,18-26H2,1-5H3,(H2,49,60)(H,50,61)(H,51,65)(H,52,62)(H,53,66)(H,54,64)(H,55,63)/b27-6+/t28-,29+,33-,34+,35+,36+,37+,40+/m1/s1
InChIKey
UQTUSZDBRXRPQR-GMOQTLLWSA-N
Compound name
(2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

975.47015 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.47743 309.5
[M+Na]+ 998.45937 309.7
[M-H]- 974.46287 303.4
[M+NH4]+ 993.50397 307.3
[M+K]+ 1014.4333 294.7
[M+H-H2O]+ 958.46741 279.9
[M+HCOO]- 1020.4684 307.2
[M+CH3COO]- 1034.4840 309.3
[M+Na-2H]- 996.44482 323.0
[M]+ 975.46960 325.0
[M]- 975.47070 325.0
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.