CID 17753951

Db01984

Structural Information

Molecular Formula
C38H57N7O10
SMILES
C1CCC(CC1)C[C@H](C(=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28-,29+,30-/m0/s1
InChIKey
LKCWMWZIRUHWBW-ZXYZSCNASA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-[[(2S)-2-[[(3R)-4-cyclohexyl-2-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.4167 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.42398 268.0
[M+Na]+ 794.40592 264.6
[M-H]- 770.40942 269.7
[M+NH4]+ 789.45052 269.2
[M+K]+ 810.37986 263.3
[M+H-H2O]+ 754.41396 244.2
[M+HCOO]- 816.41490 269.8
[M+CH3COO]- 830.43055 306.8
[M+Na-2H]- 792.39137 305.1
[M]+ 771.41615 300.5
[M]- 771.41725 300.5
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

No patent data available for this compound.