CID 5275900

Hmb-thr-n(ph)-n(ch2-oh)-rpro-boc

Structural Information

Molecular Formula
C29H38N4O8
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C2=CC=CC=C2)N(CO)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C29H38N4O8/c1-18-21(13-9-15-23(18)36)25(37)30-24(19(2)35)27(39)33(20-11-7-6-8-12-20)32(17-34)26(38)22-14-10-16-31(22)28(40)41-29(3,4)5/h6-9,11-13,15,19,22,24,34-36H,10,14,16-17H2,1-5H3,(H,30,37)/t19-,22+,24+/m1/s1
InChIKey
RNOKWYYPICGFEH-UCFCWBNQSA-N
Compound name
tert-butyl (2S)-2-[(N-[(2S,3R)-3-hydroxy-2-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]anilino)-(hydroxymethyl)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.269 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.27628 229.5
[M+Na]+ 593.25822 225.7
[M-H]- 569.26172 235.6
[M+NH4]+ 588.30282 230.8
[M+K]+ 609.23216 228.8
[M+H-H2O]+ 553.26626 220.7
[M+HCOO]- 615.26720 241.3
[M+CH3COO]- 629.28285 260.0
[M+Na-2H]- 591.24367 222.6
[M]+ 570.26845 229.8
[M]- 570.26955 229.8
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.