CID 439221

Elastin

Structural Information

Molecular Formula
C27H48N6O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1
InChIKey
DPUYCSDGMSDKKV-MKBYFEBXSA-N
Compound name
(2S)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8652
References

347
Patents

552.3635 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.37078 231.5
[M+Na]+ 575.35272 252.9
[M-H]- 551.35622 249.4
[M+NH4]+ 570.39732 248.1
[M+K]+ 591.32666 245.8
[M+H-H2O]+ 535.36076 235.9
[M+HCOO]- 597.36170 216.1
[M+CH3COO]- 611.37735 269.3
[M+Na-2H]- 573.33817 226.4
[M]+ 552.36295 222.2
[M]- 552.36405 222.2
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

patents stripe