CID 501764

Furan-co-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C35H55N7O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC=CO3)O
InChI
InChI=1S/C35H55N7O9/c1-5-20(4)28(34(49)40-27(19(2)3)30(37)45)41-32(47)24-13-9-15-42(24)35(50)29(44)22(17-21-11-7-6-8-12-21)38-31(46)23(18-26(36)43)39-33(48)25-14-10-16-51-25/h10,14,16,19-24,27-29,44H,5-9,11-13,15,17-18H2,1-4H3,(H2,36,43)(H2,37,45)(H,38,46)(H,39,48)(H,40,49)(H,41,47)/t20-,22+,23+,24+,27+,28+,29+/m1/s1
InChIKey
UHGGYQQDZKOICD-FKRGXANMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-3-hydroxy-4-oxobutan-2-yl]-2-(furan-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.4061 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.41338 268.2
[M+Na]+ 740.39532 265.5
[M-H]- 716.39882 272.5
[M+NH4]+ 735.43992 270.6
[M+K]+ 756.36926 269.6
[M+H-H2O]+ 700.40336 246.6
[M+HCOO]- 762.40430 271.0
[M+CH3COO]- 776.41995 296.9
[M+Na-2H]- 738.38077 297.4
[M]+ 717.40555 304.4
[M]- 717.40665 304.4
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.