CID 15959287

(e)-(s)-4-[(s)-4-methyl-2-((s)-3-methyl-2{(s)-2-[(5-methyl-isoxazole-3- carbonyl)-amino]-propionylamino}-butyrylamino)-pentanoylamino]-5-((s)-2- oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C30H46N6O8
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C2=NOC(=C2)C
InChI
InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
InChIKey
LIVSSCDUYUOZEL-GLXPMXKMSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

618.3377 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.34498 244.4
[M+Na]+ 641.32692 244.2
[M-H]- 617.33042 253.1
[M+NH4]+ 636.37152 253.0
[M+K]+ 657.30086 247.7
[M+H-H2O]+ 601.33496 242.7
[M+HCOO]- 663.33590 230.1
[M+CH3COO]- 677.35155 273.7
[M+Na-2H]- 639.31237 265.5
[M]+ 618.33715 273.8
[M]- 618.33825 273.8
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

patents stripe