CID 501749

Boc-asn-(2s, 3s)-ahpba-pro-ile-nh-ch2-c6h11

Structural Information

Molecular Formula
C37H58N6O8
SMILES
CC[C@@H](C)[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C37H58N6O8/c1-6-23(2)30(34(48)39-22-25-16-11-8-12-17-25)42-33(47)28-18-13-19-43(28)35(49)31(45)26(20-24-14-9-7-10-15-24)40-32(46)27(21-29(38)44)41-36(50)51-37(3,4)5/h7,9-10,14-15,23,25-28,30-31,45H,6,8,11-13,16-22H2,1-5H3,(H2,38,44)(H,39,48)(H,40,46)(H,41,50)(H,42,47)/t23-,26+,27+,28+,30+,31+/m1/s1
InChIKey
PGHDLKBLWKJPDB-WYNXPTROSA-N
Compound name
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.43164 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.43892 258.0
[M+Na]+ 737.42086 258.5
[M-H]- 713.42436 260.2
[M+NH4]+ 732.46546 260.3
[M+K]+ 753.39480 254.9
[M+H-H2O]+ 697.42890 234.8
[M+HCOO]- 759.42984 261.2
[M+CH3COO]- 773.44549 292.1
[M+Na-2H]- 735.40631 286.8
[M]+ 714.43109 290.8
[M]- 714.43219 290.8
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.