CID 155802080

(2r)-n-[(3s,6s,7s,10r,13s,16s,19s,22r)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-22-methoxy-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
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](NC(=O)[C@@H]2CC[C@H](N2C(=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)43(64)56-41-29(4)72-49(70)28(3)52-45(66)37(26-31-13-15-32(60)16-14-31)57(5)47(68)35(25-30-11-9-8-10-12-30)55-44(65)36-19-22-40(71-6)58(36)48(69)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,55,65)(H,56,64)/b27-7+/t28-,29+,33-,34+,35+,36+,37+,40-,41+/m1/s1
InChIKey
HCNWTASKWLYYJZ-SQRLTTDDSA-N
Compound name
(2R)-N-[(3S,6S,7S,10R,13S,16S,19S,22R)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-22-methoxy-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

1005.4808 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.4881 314.4
[M+Na]+ 1028.4700 314.5
[M-H]- 1004.4735 308.6
[M+NH4]+ 1023.5146 312.2
[M+K]+ 1044.4440 299.1
[M+H-H2O]+ 988.47806 285.2
[M+HCOO]- 1050.4790 312.0
[M+CH3COO]- 1064.4947 313.9
[M+Na-2H]- 1026.4555 328.3
[M]+ 1005.4803 329.0
[M]- 1005.4813 329.0
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.