CID 3006649

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

Structural Information

Molecular Formula
C45H67N7O17
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](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C45H67N7O17/c1-8-14-27(35(56)36(57)42(63)48-28(15-9-2)45(68)69)47-37(58)30(19-25-16-12-11-13-17-25)51-41(62)34(23(6)10-3)52-40(61)29(18-22(4)5)49-38(59)31(20-26(43(64)65)44(66)67)50-39(60)32(21-33(54)55)46-24(7)53/h8-9,22-23,25-32,34H,1-2,10-21H2,3-7H3,(H,46,53)(H,47,58)(H,48,63)(H,49,59)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,64,65)(H,66,67)(H,68,69)/t23-,27?,28?,29-,30-,31+,32-,34-/m0/s1
InChIKey
ZUUHRBGODIXFCZ-PFOUQVDYSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(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]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

977.45935 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.46663 295.1
[M+Na]+ 1000.4486 284.2
[M-H]- 976.45207 303.9
[M+NH4]+ 995.49317 295.0
[M+K]+ 1016.4225 280.6
[M+H-H2O]+ 960.45661 270.3
[M+HCOO]- 1022.4576 294.8
[M+CH3COO]- 1036.4732 296.8
[M+Na-2H]- 998.43402 336.7
[M]+ 977.45880 323.9
[M]- 977.45990 323.9
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.