CID 3006648

Ac-asp-(d)glu-leu-ile-cha-(d,l)alg-(coconh)-alg-oh

Structural Information

Molecular Formula
C44H67N7O15
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC=C)C(=O)C(=O)C(=O)NC(CC=C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H67N7O15/c1-8-14-27(36(57)37(58)43(64)48-29(15-9-2)44(65)66)46-39(60)31(21-26-16-12-11-13-17-26)50-42(63)35(24(6)10-3)51-41(62)30(20-23(4)5)49-38(59)28(18-19-33(53)54)47-40(61)32(22-34(55)56)45-25(7)52/h8-9,23-24,26-32,35H,1-2,10-22H2,3-7H3,(H,45,52)(H,46,60)(H,47,61)(H,48,64)(H,49,59)(H,50,63)(H,51,62)(H,53,54)(H,55,56)(H,65,66)/t24-,27?,28+,29?,30-,31-,32-,35-/m0/s1
InChIKey
ZQOYFVOCDLVLHY-AQKYYPFCSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

933.46954 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.47682 289.9
[M+Na]+ 956.45876 280.8
[M-H]- 932.46226 297.7
[M+NH4]+ 951.50336 290.4
[M+K]+ 972.43270 276.8
[M+H-H2O]+ 916.46680 265.9
[M+HCOO]- 978.46774 290.4
[M+CH3COO]- 992.48339 292.6
[M+Na-2H]- 954.44421 331.4
[M]+ 933.46899 321.7
[M]- 933.47009 321.7
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.