CID 491590

Schembl13708006

Structural Information

Molecular Formula
C40H62N6O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCN(CC2)C(=O)CC(C)(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C40H62N6O10/c1-9-13-28(34(49)37(52)41-22-30(47)44-33(38(53)54)26-14-11-10-12-15-26)42-35(50)29(20-24(2)3)43-36(51)32(45-39(55)56-23-25(4)5)27-16-18-46(19-17-27)31(48)21-40(6,7)8/h10-12,14-15,24-25,27-29,32-33H,9,13,16-23H2,1-8H3,(H,41,52)(H,42,50)(H,43,51)(H,44,47)(H,45,55)(H,53,54)/t28?,29-,32-,33-/m0/s1
InChIKey
KYYVOZGDHLQXDF-BJMLGCMXSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

786.45276 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.46004 267.6
[M+Na]+ 809.44198 266.3
[M-H]- 785.44548 271.3
[M+NH4]+ 804.48658 269.6
[M+K]+ 825.41592 256.8
[M+H-H2O]+ 769.45002 244.7
[M+HCOO]- 831.45096 270.4
[M+CH3COO]- 845.46661 307.2
[M+Na-2H]- 807.42743 301.6
[M]+ 786.45221 303.5
[M]- 786.45331 303.5
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