CID 10305925

Schembl6672707

Structural Information

Molecular Formula
C38H41N5O10S
SMILES
C=CCOC(=O)CC[C@@H](C(=O)COC(=O)CC1=CSC=C1)NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C38H41N5O10S/c1-2-20-51-34(46)17-15-29(32(44)23-52-35(47)22-25-18-21-54-24-25)40-36(48)31-9-6-19-42-33(45)16-14-30(37(49)43(31)42)41-38(50)39-26-10-12-28(13-11-26)53-27-7-4-3-5-8-27/h2-5,7-8,10-13,18,21,24,29-31H,1,6,9,14-17,19-20,22-23H2,(H,40,48)(H2,39,41,50)/t29-,30-,31-/m0/s1
InChIKey
GYPVLRJOAIXTOZ-CHQNGUEUSA-N
Compound name
prop-2-enyl (4S)-4-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxo-6-(2-thiophen-3-ylacetyl)oxyhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

759.2574 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.26468 268.7
[M+Na]+ 782.24662 261.1
[M-H]- 758.25012 276.9
[M+NH4]+ 777.29122 261.8
[M+K]+ 798.22056 267.3
[M+H-H2O]+ 742.25466 257.6
[M+HCOO]- 804.25560 273.6
[M+CH3COO]- 818.27125 287.0
[M+Na-2H]- 780.23207 262.4
[M]+ 759.25685 267.8
[M]- 759.25795 267.8
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

patents stripe