CID 155802217

(2s)-n-[(2r,5r,8s,11r,12r,15r,21s)-2-benzyl-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(e)-2-methylbut-2-enoyl]amino]pentanediamide

Structural Information

Molecular Formula
C49H67N9O14
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](N2[C@H](CCC(C2=O)NC(=O)[C@H](NC1=O)CCC(=O)NCCO)OC)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C)C
InChI
InChI=1S/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)44(65)56-41-29(4)72-49(70)28(3)52-45(66)36(25-31-13-15-32(60)16-14-31)57(5)48(69)37(26-30-11-9-8-10-12-30)58-40(71-6)22-19-35(47(58)68)55-43(64)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,64)(H,56,65)/b27-7+/t28-,29+,33-,34+,35?,36+,37+,40-,41+/m0/s1
InChIKey
NFCQEJKKOQOJJM-HAYZRLLGSA-N
Compound name
(2S)-N-[(2R,5R,8S,11R,12R,15R,21S)-2-benzyl-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1005.4808 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.4881 315.1
[M+Na]+ 1028.4700 314.3
[M-H]- 1004.4735 307.7
[M+NH4]+ 1023.5146 312.2
[M+K]+ 1044.4440 295.7
[M+H-H2O]+ 988.47806 286.3
[M+HCOO]- 1050.4790 312.0
[M+CH3COO]- 1064.4947 314.0
[M+Na-2H]- 1026.4555 331.5
[M]+ 1005.4803 329.4
[M]- 1005.4813 329.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.