CID 500584

(3s)-2-[2-[[(2s,4r)-1-[(2s)-2-[[(2s,3s)-2-[[(2r)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]-4-benzyloxy-pyrrolidine-2-carbonyl]amino]pentanoyl]-3,4-dihydro-1h-isoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C49H67N7O14
SMILES
CCCC(C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC4=CC=CC=C4
InChI
InChI=1S/C49H67N7O14/c1-7-14-35(47(66)55-24-32-18-13-12-17-31(32)21-38(55)49(68)69)52-45(64)37-22-33(70-26-30-15-10-9-11-16-30)25-56(37)48(67)41(27(3)4)53-46(65)42(28(5)8-2)54-43(62)34(19-20-39(58)59)51-44(63)36(23-40(60)61)50-29(6)57/h9-13,15-18,27-28,33-38,41-42H,7-8,14,19-26H2,1-6H3,(H,50,57)(H,51,63)(H,52,64)(H,53,65)(H,54,62)(H,58,59)(H,60,61)(H,68,69)/t28-,33+,34+,35?,36-,37-,38-,41-,42-/m0/s1
InChIKey
ZWDHKWVIWNZBHS-GOGGOSPXSA-N
Compound name
(3S)-2-[2-[[(2S,4R)-1-[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

977.4746 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.48188 300.3
[M+Na]+ 1000.4638 296.8
[M-H]- 976.46732 306.0
[M+NH4]+ 995.50842 301.9
[M+K]+ 1016.4378 290.9
[M+H-H2O]+ 960.47186 275.2
[M+HCOO]- 1022.4728 301.7
[M+CH3COO]- 1036.4885 303.7
[M+Na-2H]- 998.44927 330.5
[M]+ 977.47405 336.6
[M]- 977.47515 336.6
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.