CID 491585

Schembl13708002

Structural Information

Molecular Formula
C49H62N6O11
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)OCC3C4=CC=CC=C4C5=CC=CC=C35)NC(=O)OCC(C)C
InChI
InChI=1S/C49H62N6O11/c1-6-14-38(43(57)46(60)50-26-40(56)53-42(47(61)62)31-15-8-7-9-16-31)51-44(58)39(25-29(2)3)52-45(59)41(54-48(63)65-27-30(4)5)32-21-23-55(24-22-32)49(64)66-28-37-35-19-12-10-17-33(35)34-18-11-13-20-36(34)37/h7-13,15-20,29-30,32,37-39,41-42H,6,14,21-28H2,1-5H3,(H,50,60)(H,51,58)(H,52,59)(H,53,56)(H,54,63)(H,61,62)/t38?,39-,41-,42-/m0/s1
InChIKey
LAJURRWREHJQFT-USBDNCTBSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)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

910.44763 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.45491 291.2
[M+Na]+ 933.43685 291.7
[M-H]- 909.44035 297.0
[M+NH4]+ 928.48145 294.6
[M+K]+ 949.41079 286.3
[M+H-H2O]+ 893.44489 267.3
[M+HCOO]- 955.44583 294.7
[M+CH3COO]- 969.46148 297.0
[M+Na-2H]- 931.42230 321.2
[M]+ 910.44708 333.6
[M]- 910.44818 333.6
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