CID 460994

Sr 141060a

Structural Information

Molecular Formula
C38H49N5O4
SMILES
CC(C)C[C@@H]([C@H](CC(=O)NC(CC1=CC=CC=C1)C2=CC=CC=C2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C38H49N5O4/c1-24(2)19-33(34(44)22-35(45)41-32(27-15-9-6-10-16-27)20-26-13-7-5-8-14-26)42-38(47)36(25(3)4)43-37(46)30(39)21-28-23-40-31-18-12-11-17-29(28)31/h5-18,23-25,30,32-34,36,40,44H,19-22,39H2,1-4H3,(H,41,45)(H,42,47)(H,43,46)/t30-,32?,33-,34-,36-/m0/s1
InChIKey
ASPDNRBTUVIKOT-XYQZYSGFSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-N-(1,2-diphenylethyl)-3-hydroxy-6-methylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.3785 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.38578 253.6
[M+Na]+ 662.36772 245.8
[M-H]- 638.37122 257.3
[M+NH4]+ 657.41232 250.9
[M+K]+ 678.34166 244.3
[M+H-H2O]+ 622.37576 243.0
[M+HCOO]- 684.37670 263.5
[M+CH3COO]- 698.39235 277.2
[M+Na-2H]- 660.35317 244.6
[M]+ 639.37795 250.4
[M]- 639.37905 250.4
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

No patent data available for this compound.