CID 15954406

Schembl7706822

Structural Information

Molecular Formula
C30H32N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(N2)C3=C4C(=CC=C3)OCO4
InChI
InChI=1S/C30H32N4O7/c1-2-39-27(36)16-12-20(11-15-26(31)35)32-30(38)24(17-19-7-4-3-5-8-19)34-29(37)23-14-13-22(33-23)21-9-6-10-25-28(21)41-18-40-25/h3-10,12-14,16,20,24,33H,2,11,15,17-18H2,1H3,(H2,31,35)(H,32,38)(H,34,37)/b16-12+/t20-,24-/m0/s1
InChIKey
XJMAQPVJITZOEY-KVFJLLSGSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(1,3-benzodioxol-4-yl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

560.2271 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.23438 235.2
[M+Na]+ 583.21632 232.6
[M-H]- 559.21982 242.9
[M+NH4]+ 578.26092 236.1
[M+K]+ 599.19026 232.3
[M+H-H2O]+ 543.22436 225.8
[M+HCOO]- 605.22530 249.1
[M+CH3COO]- 619.24095 256.2
[M+Na-2H]- 581.20177 229.3
[M]+ 560.22655 236.2
[M]- 560.22765 236.2
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