CID 155802036

Schembl29884301

Structural Information

Molecular Formula
C40H58ClN5O8
SMILES
CC(C)C[C@@H](C(=O)N(C)[C@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C[C@@H](CCCCCCCCl)N
InChI
InChI=1S/C40H58ClN5O8/c1-26(2)22-33(38(51)45(3)35(24-28-14-18-31(48)19-15-28)39(52)46-21-9-11-34(46)40(53)54)44-37(50)32(23-27-12-16-30(47)17-13-27)43-36(49)25-29(42)10-7-5-4-6-8-20-41/h12-19,26,29,32-35,47-48H,4-11,20-25,42H2,1-3H3,(H,43,49)(H,44,50)(H,53,54)/t29-,32+,33+,34-,35-/m1/s1
InChIKey
DRNVSYAWHUZNCC-AYRLMPCTSA-N
Compound name
(2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-amino-10-chlorodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

771.3974 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.40468 256.8
[M+Na]+ 794.38662 260.0
[M-H]- 770.39012 260.6
[M+NH4]+ 789.43122 260.4
[M+K]+ 810.36056 253.8
[M+H-H2O]+ 754.39466 235.1
[M+HCOO]- 816.39560 261.4
[M+CH3COO]- 830.41125 298.8
[M+Na-2H]- 792.37207 286.3
[M]+ 771.39685 293.8
[M]- 771.39795 293.8
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